5-methylhexane-2-thiol

C7H16S — CID 43124113

IUPAC5-methylhexane-2-thiol
SMILESCC(C)CCC(C)S
InChIInChI=1S/C7H16S/c1-6(2)4-5-7(3)8/h6-8H,4-5H2,1-3H3
InChIKeyNLMTWSIPPXEZJG-UHFFFAOYSA-N
MW132.27 g/mol
LogP2.74
Rot. Bonds3

About 5-methylhexane-2-thiol

5-methylhexane-2-thiol (PubChem CID 43124113) has the molecular formula C7H16S and a molecular weight of 132.27 g/mol. Its IUPAC name is 5-methylhexane-2-thiol.

Molecular Properties

Compound Name5-methylhexane-2-thiol
PubChem CID43124113
Molecular FormulaC7H16S
Molecular Weight132.27 g/mol
Exact Mass132.10
IUPAC Name5-methylhexane-2-thiol
SMILESCC(C)CCC(C)S
InChIInChI=1S/C7H16S/c1-6(2)4-5-7(3)8/h6-8H,4-5H2,1-3H3
InChIKeyNLMTWSIPPXEZJG-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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Related Compounds

4-methylpentane-1,1-dithiol
CID 56991660
7,7,8,8-tetrafluoro-5,10,13-trimethyl-6,9-dimethylidenetetradecane-2-thiol
CID 144809471
butane-1,3-dithiol
CID 520119
tridecane-2,12-dithiol
CID 118018691
2,9-dimethyl-5,6-bis(3-methylbutyl)decane
CID 139994880
2,8-dimethyl-5-(3-methylbutyl)nonane
CID 57230829
2-methyl-5-sulfanylhexanenitrile
CID 123379431
2,5-dimethylheptane
CID 90756934
4-aminobutane-2-thiol;hydrochloride
CID 86083804
4-(3-sulfanylbutoxy)butane-2-thiol
CID 87208287
2,5-dimethylheptane;propane
CID 145235091
2,5,9,13-tetramethyltetradecane
CID 58292409

Frequently Asked Questions

What is the IUPAC name of 5-methylhexane-2-thiol?
The IUPAC name of 5-methylhexane-2-thiol (CID 43124113) is 5-methylhexane-2-thiol.
What is the SMILES notation for 5-methylhexane-2-thiol?
The canonical SMILES for 5-methylhexane-2-thiol is CC(C)CCC(C)S.
What is the InChIKey of 5-methylhexane-2-thiol?
The InChIKey is NLMTWSIPPXEZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16S/c1-6(2)4-5-7(3)8/h6-8H,4-5H2,1-3H3.
What are the key properties of 5-methylhexane-2-thiol?
5-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 5-methylhexane-2-thiol is sourced from PubChem (CID 43124113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).