1-sulfanyloctadecan-2-ol

C18H38OS — CID 19983403

IUPAC1-sulfanyloctadecan-2-ol
SMILESCCCCCCCCCCCCCCCCC(O)CS
InChIInChI=1S/C18H38OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(19)17-20/h18-20H,2-17H2,1H3
InChIKeyQOULYBNZWXLBDO-UHFFFAOYSA-N
MW302.57 g/mol
LogP6.15
Rot. Bonds16

About 1-sulfanyloctadecan-2-ol

1-sulfanyloctadecan-2-ol (PubChem CID 19983403) has the molecular formula C18H38OS and a molecular weight of 302.57 g/mol. Its IUPAC name is 1-sulfanyloctadecan-2-ol.

Molecular Properties

Compound Name1-sulfanyloctadecan-2-ol
PubChem CID19983403
Molecular FormulaC18H38OS
Molecular Weight302.57 g/mol
Exact Mass302.26
IUPAC Name1-sulfanyloctadecan-2-ol
SMILESCCCCCCCCCCCCCCCCC(O)CS
InChIInChI=1S/C18H38OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(19)17-20/h18-20H,2-17H2,1H3
InChIKeyQOULYBNZWXLBDO-UHFFFAOYSA-N
XLogP6.15
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.57
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-sulfanyloctadecan-2-ol?
The IUPAC name of 1-sulfanyloctadecan-2-ol (CID 19983403) is 1-sulfanyloctadecan-2-ol.
What is the SMILES notation for 1-sulfanyloctadecan-2-ol?
The canonical SMILES for 1-sulfanyloctadecan-2-ol is CCCCCCCCCCCCCCCCC(O)CS.
What is the InChIKey of 1-sulfanyloctadecan-2-ol?
The InChIKey is QOULYBNZWXLBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(19)17-20/h18-20H,2-17H2,1H3.
What are the key properties of 1-sulfanyloctadecan-2-ol?
1-sulfanyloctadecan-2-ol has a molecular weight of 302.57 g/mol, XLogP of 6.15, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanyloctadecan-2-ol is sourced from PubChem (CID 19983403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).