hexadecane-1-thiol

C16H34S — CID 18015

IUPAChexadecane-1-thiol
SMILESCCCCCCCCCCCCCCCCS
InChIInChI=1S/C16H34S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3
InChIKeyORTRWBYBJVGVQC-UHFFFAOYSA-N
MW258.51 g/mol
LogP6.40
Rot. Bonds14

About hexadecane-1-thiol

hexadecane-1-thiol (PubChem CID 18015) has the molecular formula C16H34S and a molecular weight of 258.51 g/mol. Its IUPAC name is hexadecane-1-thiol.

Molecular Properties

Compound Namehexadecane-1-thiol
PubChem CID18015
Molecular FormulaC16H34S
Molecular Weight258.51 g/mol
Exact Mass258.24
IUPAC Namehexadecane-1-thiol
SMILESCCCCCCCCCCCCCCCCS
InChIInChI=1S/C16H34S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3
InChIKeyORTRWBYBJVGVQC-UHFFFAOYSA-N
XLogP6.40
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.51
LogP ≤ 56.40
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 hexadecane-1-thiol?
The IUPAC name of hexadecane-1-thiol (CID 18015) is hexadecane-1-thiol.
What is the SMILES notation for hexadecane-1-thiol?
The canonical SMILES for hexadecane-1-thiol is CCCCCCCCCCCCCCCCS.
What is the InChIKey of hexadecane-1-thiol?
The InChIKey is ORTRWBYBJVGVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3.
What are the key properties of hexadecane-1-thiol?
hexadecane-1-thiol has a molecular weight of 258.51 g/mol, XLogP of 6.40, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecane-1-thiol is sourced from PubChem (CID 18015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).