(E)-hexadec-1-ene-1-thiol

C16H32S — CID 87108994

IUPAC(E)-hexadec-1-ene-1-thiol
SMILESCCCCCCCCCCCCCC/C=C/S
InChIInChI=1S/C16H32S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h15-17H,2-14H2,1H3/b16-15+
InChIKeyGVKXBSIPMIIGPM-FOCLMDBBSA-N
MW256.50 g/mol
LogP6.52
Rot. Bonds13

About (E)-hexadec-1-ene-1-thiol

(E)-hexadec-1-ene-1-thiol (PubChem CID 87108994) has the molecular formula C16H32S and a molecular weight of 256.50 g/mol. Its IUPAC name is (E)-hexadec-1-ene-1-thiol.

Molecular Properties

Compound Name(E)-hexadec-1-ene-1-thiol
PubChem CID87108994
Molecular FormulaC16H32S
Molecular Weight256.50 g/mol
Exact Mass256.22
IUPAC Name(E)-hexadec-1-ene-1-thiol
SMILESCCCCCCCCCCCCCC/C=C/S
InChIInChI=1S/C16H32S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h15-17H,2-14H2,1H3/b16-15+
InChIKeyGVKXBSIPMIIGPM-FOCLMDBBSA-N
XLogP6.52
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.50
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (E)-hexadec-1-ene-1-thiol?
The IUPAC name of (E)-hexadec-1-ene-1-thiol (CID 87108994) is (E)-hexadec-1-ene-1-thiol.
What is the SMILES notation for (E)-hexadec-1-ene-1-thiol?
The canonical SMILES for (E)-hexadec-1-ene-1-thiol is CCCCCCCCCCCCCC/C=C/S.
What is the InChIKey of (E)-hexadec-1-ene-1-thiol?
The InChIKey is GVKXBSIPMIIGPM-FOCLMDBBSA-N. The full InChI is InChI=1S/C16H32S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h15-17H,2-14H2,1H3/b16-15+.
What are the key properties of (E)-hexadec-1-ene-1-thiol?
(E)-hexadec-1-ene-1-thiol has a molecular weight of 256.50 g/mol, XLogP of 6.52, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-hexadec-1-ene-1-thiol is sourced from PubChem (CID 87108994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).