4-methylhexane-2-thiol

C7H16S — CID 118408807

IUPAC4-methylhexane-2-thiol
SMILESCCC(C)CC(C)S
InChIInChI=1S/C7H16S/c1-4-6(2)5-7(3)8/h6-8H,4-5H2,1-3H3
InChIKeyZBOSCNSITZCXAO-UHFFFAOYSA-N
MW132.27 g/mol
LogP2.74
Rot. Bonds3

About 4-methylhexane-2-thiol

4-methylhexane-2-thiol (PubChem CID 118408807) has the molecular formula C7H16S and a molecular weight of 132.27 g/mol. Its IUPAC name is 4-methylhexane-2-thiol.

Molecular Properties

Compound Name4-methylhexane-2-thiol
PubChem CID118408807
Molecular FormulaC7H16S
Molecular Weight132.27 g/mol
Exact Mass132.10
IUPAC Name4-methylhexane-2-thiol
SMILESCCC(C)CC(C)S
InChIInChI=1S/C7H16S/c1-4-6(2)5-7(3)8/h6-8H,4-5H2,1-3H3
InChIKeyZBOSCNSITZCXAO-UHFFFAOYSA-N
XLogP2.74
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.27
LogP ≤ 52.74
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-methylhexane-2-thiol?
The IUPAC name of 4-methylhexane-2-thiol (CID 118408807) is 4-methylhexane-2-thiol.
What is the SMILES notation for 4-methylhexane-2-thiol?
The canonical SMILES for 4-methylhexane-2-thiol is CCC(C)CC(C)S.
What is the InChIKey of 4-methylhexane-2-thiol?
The InChIKey is ZBOSCNSITZCXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16S/c1-4-6(2)5-7(3)8/h6-8H,4-5H2,1-3H3.
What are the key properties of 4-methylhexane-2-thiol?
4-methylhexane-2-thiol has a molecular weight of 132.27 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylhexane-2-thiol is sourced from PubChem (CID 118408807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).