Mrv1572004191604162D
29 28 0 0 0 0 999 V2000
-2.5855 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2539 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0329 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9980 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9684 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7474 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6039 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2539 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0329 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9684 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7474 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5395 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3184 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8230 2.5559 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 -1.7309 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.9684 -2.0625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.7474 2.8875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 0 0 0 0
6 2 1 0 0 0 0
7 3 1 0 0 0 0
8 4 1 0 0 0 0
13 1 1 0 0 0 0
14 2 1 0 0 0 0
15 3 1 0 0 0 0
16 4 1 0 0 0 0
17 9 1 0 0 0 0
17 10 1 0 0 0 0
17 11 1 0 0 0 0
17 12 1 0 0 0 0
18 13 2 0 0 0 0
19 14 2 0 0 0 0
20 15 2 0 0 0 0
21 16 2 0 0 0 0
22 9 1 0 0 0 0
22 13 1 0 0 0 0
23 10 1 0 0 0 0
23 14 1 0 0 0 0
24 11 1 0 0 0 0
24 15 1 0 0 0 0
25 12 1 0 0 0 0
25 16 1 0 0 0 0
26 5 1 0 0 0 0
27 6 1 0 0 0 0
28 7 1 0 0 0 0
29 8 1 0 0 0 0
M END
> <DATABASE_ID>
CHEM014945
> <DATABASE_NAME>
chemdb
> <SMILES>
SCCC(=O)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
> <INCHI_IDENTIFIER>
InChI=1S/C17H28O8S4/c18-13(1-5-26)22-9-17(10-23-14(19)2-6-27,11-24-15(20)3-7-28)12-25-16(21)4-8-29/h26-29H,1-12H2
> <INCHI_KEY>
JOBBTVPTPXRUBP-UHFFFAOYSA-N
> <FORMULA>
C17H28O8S4
> <MOLECULAR_WEIGHT>
488.64
> <EXACT_MASS>
488.066702558
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
57
> <JCHEM_AVERAGE_POLARIZABILITY>
50.00409845520953
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3-sulfanylpropanoyl)oxy]-2,2-bis({[(3-sulfanylpropanoyl)oxy]methyl})propyl 3-sulfanylpropanoate
> <ALOGPS_LOGP>
1.65
> <JCHEM_LOGP>
1.7104514739999994
> <ALOGPS_LOGS>
-3.95
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.935818096651785
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.509849364379505
> <JCHEM_PKA_STRONGEST_BASIC>
-6.441403076806849
> <JCHEM_POLAR_SURFACE_AREA>
105.20000000000002
> <JCHEM_REFRACTIVITY>
118.05449999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.43e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(3-sulfanylpropanoyl)oxy]-2,2-bis({[(3-sulfanylpropanoyl)oxy]methyl})propyl 3-sulfanylpropanoate
> <JCHEM_VEBER_RULE>
0
> <NAME>
Propanoic acid, 3-mercapto-, 2,2-bis[(3-mercapto-1-oxopropoxy)methyl]-1,3-propanediyl ester
> <CAS>
7575-23-7
> <SYNONYMS>
3-[(3-sulfanylpropanoyl)oxy]-2,2-bis({[(3-sulfanylpropanoyl)oxy]methyl})propyl 3-sulfanylpropanoate; 3-[(3-Sulfanylpropanoyl)oxy]-2,2-bis{[(3-sulfanylpropanoyl)oxy]methyl}propyl 3-sulfanylpropanoate; pentaerythritol tetrakis(3-mercaptopropionate)
$$$$