4-methylpentane-1-thiol

C6H14S — CID 521471

IUPAC4-methylpentane-1-thiol
SMILESCC(C)CCCS
InChIInChI=1S/C6H14S/c1-6(2)4-3-5-7/h6-7H,3-5H2,1-2H3
InChIKeyDOCWCRVSOQKFMI-UHFFFAOYSA-N
MW118.25 g/mol
LogP2.35
Rot. Bonds3

About 4-methylpentane-1-thiol

4-methylpentane-1-thiol (PubChem CID 521471) has the molecular formula C6H14S and a molecular weight of 118.25 g/mol. Its IUPAC name is 4-methylpentane-1-thiol.

Molecular Properties

Compound Name4-methylpentane-1-thiol
PubChem CID521471
Molecular FormulaC6H14S
Molecular Weight118.25 g/mol
Exact Mass118.08
IUPAC Name4-methylpentane-1-thiol
SMILESCC(C)CCCS
InChIInChI=1S/C6H14S/c1-6(2)4-3-5-7/h6-7H,3-5H2,1-2H3
InChIKeyDOCWCRVSOQKFMI-UHFFFAOYSA-N
XLogP2.35
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.25
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylpentane-1-thiol?
The IUPAC name of 4-methylpentane-1-thiol (CID 521471) is 4-methylpentane-1-thiol.
What is the SMILES notation for 4-methylpentane-1-thiol?
The canonical SMILES for 4-methylpentane-1-thiol is CC(C)CCCS.
What is the InChIKey of 4-methylpentane-1-thiol?
The InChIKey is DOCWCRVSOQKFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14S/c1-6(2)4-3-5-7/h6-7H,3-5H2,1-2H3.
What are the key properties of 4-methylpentane-1-thiol?
4-methylpentane-1-thiol has a molecular weight of 118.25 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentane-1-thiol is sourced from PubChem (CID 521471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).