4-methylpentane-2-thiol

C6H14S — CID 537594

IUPAC4-methylpentane-2-thiol
SMILESCC(C)CC(C)S
InChIInChI=1S/C6H14S/c1-5(2)4-6(3)7/h5-7H,4H2,1-3H3
InChIKeyJBCIMWBQDMBMMP-UHFFFAOYSA-N
MW118.24 g/mol
LogP2.35
Rot. Bonds2

About 4-methylpentane-2-thiol

4-methylpentane-2-thiol (PubChem CID 537594) has the molecular formula C6H14S and a molecular weight of 118.24 g/mol. Its IUPAC name is 4-methylpentane-2-thiol.

Molecular Properties

Compound Name4-methylpentane-2-thiol
PubChem CID537594
Molecular FormulaC6H14S
Molecular Weight118.24 g/mol
Exact Mass118.08
IUPAC Name4-methylpentane-2-thiol
SMILESCC(C)CC(C)S
InChIInChI=1S/C6H14S/c1-5(2)4-6(3)7/h5-7H,4H2,1-3H3
InChIKeyJBCIMWBQDMBMMP-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 ≤ 500118.24
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-2-thiol?
The IUPAC name of 4-methylpentane-2-thiol (CID 537594) is 4-methylpentane-2-thiol.
What is the SMILES notation for 4-methylpentane-2-thiol?
The canonical SMILES for 4-methylpentane-2-thiol is CC(C)CC(C)S.
What is the InChIKey of 4-methylpentane-2-thiol?
The InChIKey is JBCIMWBQDMBMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14S/c1-5(2)4-6(3)7/h5-7H,4H2,1-3H3.
What are the key properties of 4-methylpentane-2-thiol?
4-methylpentane-2-thiol has a molecular weight of 118.24 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 4-methylpentane-2-thiol is sourced from PubChem (CID 537594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).