methyl 9,12-bis(sulfanyl)octadecanoate

C19H38O2S2 — CID 170848337

IUPACmethyl 9,12-bis(sulfanyl)octadecanoate
SMILESCCCCCCC(S)CCC(S)CCCCCCCC(=O)OC
InChIInChI=1S/C19H38O2S2/c1-3-4-5-9-12-17(22)15-16-18(23)13-10-7-6-8-11-14-19(20)21-2/h17-18,22-23H,3-16H2,1-2H3
InChIKeyCFGFDXAKXHFDIT-UHFFFAOYSA-N
MW362.65 g/mol
LogP6.24
Rot. Bonds16

About methyl 9,12-bis(sulfanyl)octadecanoate

methyl 9,12-bis(sulfanyl)octadecanoate (PubChem CID 170848337) has the molecular formula C19H38O2S2 and a molecular weight of 362.65 g/mol. Its IUPAC name is methyl 9,12-bis(sulfanyl)octadecanoate.

Molecular Properties

Compound Namemethyl 9,12-bis(sulfanyl)octadecanoate
PubChem CID170848337
Molecular FormulaC19H38O2S2
Molecular Weight362.65 g/mol
Exact Mass362.23
IUPAC Namemethyl 9,12-bis(sulfanyl)octadecanoate
SMILESCCCCCCC(S)CCC(S)CCCCCCCC(=O)OC
InChIInChI=1S/C19H38O2S2/c1-3-4-5-9-12-17(22)15-16-18(23)13-10-7-6-8-11-14-19(20)21-2/h17-18,22-23H,3-16H2,1-2H3
InChIKeyCFGFDXAKXHFDIT-UHFFFAOYSA-N
XLogP6.24
TPSA26.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.65
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl 9-hydroxyoctadecanoate
CID 593159
methyl (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817
methyl 17-methyltetracosanoate
CID 91697154
methyl (9R)-9-hydroxydocosanoate
CID 134814034
methyl (13R)-13-methoxynonadecanoate
CID 163048020
methyl 7-methyldodecanoate
CID 162457531
methyl (11S)-11-hydroxyhexadecanoate
CID 10493478

Frequently Asked Questions

What is the IUPAC name of methyl 9,12-bis(sulfanyl)octadecanoate?
The IUPAC name of methyl 9,12-bis(sulfanyl)octadecanoate (CID 170848337) is methyl 9,12-bis(sulfanyl)octadecanoate.
What is the SMILES notation for methyl 9,12-bis(sulfanyl)octadecanoate?
The canonical SMILES for methyl 9,12-bis(sulfanyl)octadecanoate is CCCCCCC(S)CCC(S)CCCCCCCC(=O)OC.
What is the InChIKey of methyl 9,12-bis(sulfanyl)octadecanoate?
The InChIKey is CFGFDXAKXHFDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O2S2/c1-3-4-5-9-12-17(22)15-16-18(23)13-10-7-6-8-11-14-19(20)21-2/h17-18,22-23H,3-16H2,1-2H3.
What are the key properties of methyl 9,12-bis(sulfanyl)octadecanoate?
methyl 9,12-bis(sulfanyl)octadecanoate has a molecular weight of 362.65 g/mol, XLogP of 6.24, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9,12-bis(sulfanyl)octadecanoate is sourced from PubChem (CID 170848337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).