3-sulfanylhexyl octadecanoate

C24H48O2S — CID 91751397

IUPAC3-sulfanylhexyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCC(S)CCC
InChIInChI=1S/C24H48O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24(25)26-22-21-23(27)19-4-2/h23,27H,3-22H2,1-2H3
InChIKeyKYFUWFDMLLFQOE-UHFFFAOYSA-N
MW400.71 g/mol
LogP8.28
Rot. Bonds21

About 3-sulfanylhexyl octadecanoate

3-sulfanylhexyl octadecanoate (PubChem CID 91751397) has the molecular formula C24H48O2S and a molecular weight of 400.71 g/mol. Its IUPAC name is 3-sulfanylhexyl octadecanoate.

Molecular Properties

Compound Name3-sulfanylhexyl octadecanoate
PubChem CID91751397
Molecular FormulaC24H48O2S
Molecular Weight400.71 g/mol
Exact Mass400.34
IUPAC Name3-sulfanylhexyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCC(S)CCC
InChIInChI=1S/C24H48O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24(25)26-22-21-23(27)19-4-2/h23,27H,3-22H2,1-2H3
InChIKeyKYFUWFDMLLFQOE-UHFFFAOYSA-N
XLogP8.28
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.71
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

bis(3-sulfanylhexyl) butanedioate
CID 91312446
3-methylbutyl nonadecanoate
CID 139899156
3-methylbutyl tetradecanoate;tetradecane
CID 174806569
3,3-dihydroxypropyl octanoate
CID 57097906
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
3-decyltridecyl octanoate
CID 177165156
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
bis(3-pentyloctyl) 6-oxohexadecanedioate
CID 168798921
3-hydroxyheptyl octanoate
CID 54307243
bis(3-methyltetradecyl) hexanedioate
CID 177339640

Frequently Asked Questions

What is the IUPAC name of 3-sulfanylhexyl octadecanoate?
The IUPAC name of 3-sulfanylhexyl octadecanoate (CID 91751397) is 3-sulfanylhexyl octadecanoate.
What is the SMILES notation for 3-sulfanylhexyl octadecanoate?
The canonical SMILES for 3-sulfanylhexyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCCC(S)CCC.
What is the InChIKey of 3-sulfanylhexyl octadecanoate?
The InChIKey is KYFUWFDMLLFQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24(25)26-22-21-23(27)19-4-2/h23,27H,3-22H2,1-2H3.
What are the key properties of 3-sulfanylhexyl octadecanoate?
3-sulfanylhexyl octadecanoate has a molecular weight of 400.71 g/mol, XLogP of 8.28, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylhexyl octadecanoate is sourced from PubChem (CID 91751397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).