2-methylpentane-3-thiol

C6H14S — CID 519263

IUPAC2-methylpentane-3-thiol
SMILESCCC(S)C(C)C
InChIInChI=1S/C6H14S/c1-4-6(7)5(2)3/h5-7H,4H2,1-3H3
InChIKeyNTRKGRUMBHBCAM-UHFFFAOYSA-N
MW118.25 g/mol
LogP2.35
Rot. Bonds2

About 2-methylpentane-3-thiol

2-methylpentane-3-thiol (PubChem CID 519263) has the molecular formula C6H14S and a molecular weight of 118.25 g/mol. Its IUPAC name is 2-methylpentane-3-thiol.

Molecular Properties

Compound Name2-methylpentane-3-thiol
PubChem CID519263
Molecular FormulaC6H14S
Molecular Weight118.25 g/mol
Exact Mass118.08
IUPAC Name2-methylpentane-3-thiol
SMILESCCC(S)C(C)C
InChIInChI=1S/C6H14S/c1-4-6(7)5(2)3/h5-7H,4H2,1-3H3
InChIKeyNTRKGRUMBHBCAM-UHFFFAOYSA-N
XLogP2.35
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
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'}

Analyze 2-methylpentane-3-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylpentane-3-thiol?
The IUPAC name of 2-methylpentane-3-thiol (CID 519263) is 2-methylpentane-3-thiol.
What is the SMILES notation for 2-methylpentane-3-thiol?
The canonical SMILES for 2-methylpentane-3-thiol is CCC(S)C(C)C.
What is the InChIKey of 2-methylpentane-3-thiol?
The InChIKey is NTRKGRUMBHBCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14S/c1-4-6(7)5(2)3/h5-7H,4H2,1-3H3.
What are the key properties of 2-methylpentane-3-thiol?
2-methylpentane-3-thiol has a molecular weight of 118.25 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentane-3-thiol is sourced from PubChem (CID 519263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).