ContaminantDB: {2-hydroxy-2-[(tridecafluorohexyl)sulfanyl]ethyl}dimethylamine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 11:47:48 UTC

Update Date

2026-03-31 18:20:32 UTC

Accession Number

CHEM044142

Identification

Common Name

{2-hydroxy-2-[(tridecafluorohexyl)sulfanyl]ethyl}dimethylamine

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{2-hydroxy-2-[(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)sulphanyl]ethyl}dimethylamine	Generator

Chemical Formula

C₁₀H₁₀F₁₃NOS

Average Molecular Mass

439.240 g/mol

Monoisotopic Mass

439.028 g/mol

CAS Registry Number

70983-60-7

IUPAC Name

{2-hydroxy-2-[(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)sulfanyl]ethyl}dimethylamine

Traditional Name

{2-hydroxy-2-[(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)sulfanyl]ethyl}dimethylamine

SMILES

CN(C)CC(O)SC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

InChI Identifier

InChI=1S/C10H10F13NOS/c1-24(2)3-4(25)26-10(22,23)8(17,18)6(13,14)5(11,12)7(15,16)9(19,20)21/h4,25H,3H2,1-2H3

InChI Key

CDEMSYIHYQLSHQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Trialkylamines

Alternative Parents

Substituents

Tertiary aliphatic amine
Sulfenyl compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organofluoride
Organohalogen compound
Alkyl halide
Alkyl fluoride
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	3.31	ALOGPS
logP	4.71	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	13.45	ChemAxon
pKa (Strongest Basic)	8.26	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	23.47 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	63.07 m³·mol⁻¹	ChemAxon
Polarizability	25.83 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0abc-9450800000-d7375f6d424cfefcbeae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pvl-6009400000-1acc27a55aebf8814a0c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aor-9600000000-fdefd1a3cd4248efd3a2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-1924300000-48cbf947dc5296a5d509	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uy0-6008900000-4ce1ed129b476a61c4d6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0gbc-9344000000-4e94c8e193be9a2384bc	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

{2-hydroxy-2-[(tridecafluorohexyl)sulfanyl]ethyl}dimethylamine (CHEM044142)

Structure for CHEM044142: {2-hydroxy-2-[(tridecafluorohexyl)sulfanyl]ethyl}dimethylamine