1-sulfanyloctadec-9-en-1-ol

C18H36OS — CID 57216181

IUPAC1-sulfanyloctadec-9-en-1-ol
SMILESCCCCCCCCC=CCCCCCCCC(O)S
InChIInChI=1S/C18H36OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10,18-20H,2-8,11-17H2,1H3
InChIKeyRSHWWWFTAXRYKH-UHFFFAOYSA-N
MW300.55 g/mol
LogP6.27
Rot. Bonds15

About 1-sulfanyloctadec-9-en-1-ol

1-sulfanyloctadec-9-en-1-ol (PubChem CID 57216181) has the molecular formula C18H36OS and a molecular weight of 300.55 g/mol. Its IUPAC name is 1-sulfanyloctadec-9-en-1-ol.

Molecular Properties

Compound Name1-sulfanyloctadec-9-en-1-ol
PubChem CID57216181
Molecular FormulaC18H36OS
Molecular Weight300.55 g/mol
Exact Mass300.25
IUPAC Name1-sulfanyloctadec-9-en-1-ol
SMILESCCCCCCCCC=CCCCCCCCC(O)S
InChIInChI=1S/C18H36OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10,18-20H,2-8,11-17H2,1H3
InChIKeyRSHWWWFTAXRYKH-UHFFFAOYSA-N
XLogP6.27
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.55
LogP ≤ 56.27
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-sulfanyloctadec-9-en-1-ol?
The IUPAC name of 1-sulfanyloctadec-9-en-1-ol (CID 57216181) is 1-sulfanyloctadec-9-en-1-ol.
What is the SMILES notation for 1-sulfanyloctadec-9-en-1-ol?
The canonical SMILES for 1-sulfanyloctadec-9-en-1-ol is CCCCCCCCC=CCCCCCCCC(O)S.
What is the InChIKey of 1-sulfanyloctadec-9-en-1-ol?
The InChIKey is RSHWWWFTAXRYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10,18-20H,2-8,11-17H2,1H3.
What are the key properties of 1-sulfanyloctadec-9-en-1-ol?
1-sulfanyloctadec-9-en-1-ol has a molecular weight of 300.55 g/mol, XLogP of 6.27, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanyloctadec-9-en-1-ol is sourced from PubChem (CID 57216181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).