14-methylpentadecane-1-thiol

C16H34S — CID 22400967

IUPAC14-methylpentadecane-1-thiol
SMILESCC(C)CCCCCCCCCCCCCS
InChIInChI=1S/C16H34S/c1-16(2)14-12-10-8-6-4-3-5-7-9-11-13-15-17/h16-17H,3-15H2,1-2H3
InChIKeyFREIHXZNEVHINL-UHFFFAOYSA-N
MW258.51 g/mol
LogP6.25
Rot. Bonds13

About 14-methylpentadecane-1-thiol

14-methylpentadecane-1-thiol (PubChem CID 22400967) has the molecular formula C16H34S and a molecular weight of 258.51 g/mol. Its IUPAC name is 14-methylpentadecane-1-thiol.

Molecular Properties

Compound Name14-methylpentadecane-1-thiol
PubChem CID22400967
Molecular FormulaC16H34S
Molecular Weight258.51 g/mol
Exact Mass258.24
IUPAC Name14-methylpentadecane-1-thiol
SMILESCC(C)CCCCCCCCCCCCCS
InChIInChI=1S/C16H34S/c1-16(2)14-12-10-8-6-4-3-5-7-9-11-13-15-17/h16-17H,3-15H2,1-2H3
InChIKeyFREIHXZNEVHINL-UHFFFAOYSA-N
XLogP6.25
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.51
LogP ≤ 56.25
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 14-methylpentadecane-1-thiol?
The IUPAC name of 14-methylpentadecane-1-thiol (CID 22400967) is 14-methylpentadecane-1-thiol.
What is the SMILES notation for 14-methylpentadecane-1-thiol?
The canonical SMILES for 14-methylpentadecane-1-thiol is CC(C)CCCCCCCCCCCCCS.
What is the InChIKey of 14-methylpentadecane-1-thiol?
The InChIKey is FREIHXZNEVHINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34S/c1-16(2)14-12-10-8-6-4-3-5-7-9-11-13-15-17/h16-17H,3-15H2,1-2H3.
What are the key properties of 14-methylpentadecane-1-thiol?
14-methylpentadecane-1-thiol has a molecular weight of 258.51 g/mol, XLogP of 6.25, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methylpentadecane-1-thiol is sourced from PubChem (CID 22400967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).