2-sulfanylethyl (Z)-octadec-9-enoate

C20H38O2S — CID 6436848

IUPAC2-sulfanylethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCS
InChIInChI=1S/C20H38O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)22-18-19-23/h9-10,23H,2-8,11-19H2,1H3/b10-9-
InChIKeyWEMJWKKJHSZRQT-KTKRTIGZSA-N
MW342.59 g/mol
LogP6.50
Rot. Bonds17

About 2-sulfanylethyl (Z)-octadec-9-enoate

2-sulfanylethyl (Z)-octadec-9-enoate (PubChem CID 6436848) has the molecular formula C20H38O2S and a molecular weight of 342.59 g/mol. Its IUPAC name is 2-sulfanylethyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name2-sulfanylethyl (Z)-octadec-9-enoate
PubChem CID6436848
Molecular FormulaC20H38O2S
Molecular Weight342.59 g/mol
Exact Mass342.26
IUPAC Name2-sulfanylethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCS
InChIInChI=1S/C20H38O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)22-18-19-23/h9-10,23H,2-8,11-19H2,1H3/b10-9-
InChIKeyWEMJWKKJHSZRQT-KTKRTIGZSA-N
XLogP6.50
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.59
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylethyl (Z)-octadec-9-enoate?
The IUPAC name of 2-sulfanylethyl (Z)-octadec-9-enoate (CID 6436848) is 2-sulfanylethyl (Z)-octadec-9-enoate.
What is the SMILES notation for 2-sulfanylethyl (Z)-octadec-9-enoate?
The canonical SMILES for 2-sulfanylethyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCS.
What is the InChIKey of 2-sulfanylethyl (Z)-octadec-9-enoate?
The InChIKey is WEMJWKKJHSZRQT-KTKRTIGZSA-N. The full InChI is InChI=1S/C20H38O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)22-18-19-23/h9-10,23H,2-8,11-19H2,1H3/b10-9-.
What are the key properties of 2-sulfanylethyl (Z)-octadec-9-enoate?
2-sulfanylethyl (Z)-octadec-9-enoate has a molecular weight of 342.59 g/mol, XLogP of 6.50, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylethyl (Z)-octadec-9-enoate is sourced from PubChem (CID 6436848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).