1-sulfanyloctadeca-9,12-dien-1-ol

C18H34OS — CID 57192413

IUPAC1-sulfanyloctadeca-9,12-dien-1-ol
SMILESCCCCCC=CCC=CCCCCCCCC(O)S
InChIInChI=1S/C18H34OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,18-20H,2-5,8,11-17H2,1H3
InChIKeyJYCFHOQDCNDRPD-UHFFFAOYSA-N
MW298.54 g/mol
LogP6.05
Rot. Bonds14

About 1-sulfanyloctadeca-9,12-dien-1-ol

1-sulfanyloctadeca-9,12-dien-1-ol (PubChem CID 57192413) has the molecular formula C18H34OS and a molecular weight of 298.54 g/mol. Its IUPAC name is 1-sulfanyloctadeca-9,12-dien-1-ol.

Molecular Properties

Compound Name1-sulfanyloctadeca-9,12-dien-1-ol
PubChem CID57192413
Molecular FormulaC18H34OS
Molecular Weight298.54 g/mol
Exact Mass298.23
IUPAC Name1-sulfanyloctadeca-9,12-dien-1-ol
SMILESCCCCCC=CCC=CCCCCCCCC(O)S
InChIInChI=1S/C18H34OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,18-20H,2-5,8,11-17H2,1H3
InChIKeyJYCFHOQDCNDRPD-UHFFFAOYSA-N
XLogP6.05
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.54
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 1-sulfanyloctadeca-9,12-dien-1-ol?
The IUPAC name of 1-sulfanyloctadeca-9,12-dien-1-ol (CID 57192413) is 1-sulfanyloctadeca-9,12-dien-1-ol.
What is the SMILES notation for 1-sulfanyloctadeca-9,12-dien-1-ol?
The canonical SMILES for 1-sulfanyloctadeca-9,12-dien-1-ol is CCCCCC=CCC=CCCCCCCCC(O)S.
What is the InChIKey of 1-sulfanyloctadeca-9,12-dien-1-ol?
The InChIKey is JYCFHOQDCNDRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,18-20H,2-5,8,11-17H2,1H3.
What are the key properties of 1-sulfanyloctadeca-9,12-dien-1-ol?
1-sulfanyloctadeca-9,12-dien-1-ol has a molecular weight of 298.54 g/mol, XLogP of 6.05, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanyloctadeca-9,12-dien-1-ol is sourced from PubChem (CID 57192413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).