4-methyl-3-sulfanylpentane-1,4-diol

C6H14O2S — CID 12674045

IUPAC4-methyl-3-sulfanylpentane-1,4-diol
SMILESCC(C)(O)C(S)CCO
InChIInChI=1S/C6H14O2S/c1-6(2,8)5(9)3-4-7/h5,7-9H,3-4H2,1-2H3
InChIKeyJSMBAMKUXDCYRP-UHFFFAOYSA-N
MW150.24 g/mol
LogP0.44
Rot. Bonds3

About 4-methyl-3-sulfanylpentane-1,4-diol

4-methyl-3-sulfanylpentane-1,4-diol (PubChem CID 12674045) has the molecular formula C6H14O2S and a molecular weight of 150.24 g/mol. Its IUPAC name is 4-methyl-3-sulfanylpentane-1,4-diol.

Molecular Properties

Compound Name4-methyl-3-sulfanylpentane-1,4-diol
PubChem CID12674045
Molecular FormulaC6H14O2S
Molecular Weight150.24 g/mol
Exact Mass150.07
IUPAC Name4-methyl-3-sulfanylpentane-1,4-diol
SMILESCC(C)(O)C(S)CCO
InChIInChI=1S/C6H14O2S/c1-6(2,8)5(9)3-4-7/h5,7-9H,3-4H2,1-2H3
InChIKeyJSMBAMKUXDCYRP-UHFFFAOYSA-N
XLogP0.44
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.24
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[(1S)-1-hydroxyethyl]-4-methylpentane-1,4-diol
CID 11805076
3-amino-4-methylpentane-1,4-diol
CID 58522169
5,6-dimethylheptane-1,3,4,6-tetrol
CID 91147013
6-methylheptane-1,3,5,6-tetrol
CID 91355197
3,4-ditert-butylhexane-1,6-diol
CID 174460247
2-methylbutan-2-ol;3-methylbutan-1-ol
CID 159050772
(3S)-3,4,4-trimethylpentan-1-ol
CID 124507131
4,4-dimethyl-3-silylpentan-1-ol
CID 175474328
16-methylheptadecane-1,15,16-triol
CID 90439756
13-methyltetradecane-1,12,13-triol
CID 90439785
butane-1,2,4-triol;2-methylpropane-1,2,3-triol
CID 157412120
(3R)-4-amino-3,4-dimethylpentan-1-ol
CID 97030968

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-sulfanylpentane-1,4-diol?
The IUPAC name of 4-methyl-3-sulfanylpentane-1,4-diol (CID 12674045) is 4-methyl-3-sulfanylpentane-1,4-diol.
What is the SMILES notation for 4-methyl-3-sulfanylpentane-1,4-diol?
The canonical SMILES for 4-methyl-3-sulfanylpentane-1,4-diol is CC(C)(O)C(S)CCO.
What is the InChIKey of 4-methyl-3-sulfanylpentane-1,4-diol?
The InChIKey is JSMBAMKUXDCYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2S/c1-6(2,8)5(9)3-4-7/h5,7-9H,3-4H2,1-2H3.
What are the key properties of 4-methyl-3-sulfanylpentane-1,4-diol?
4-methyl-3-sulfanylpentane-1,4-diol has a molecular weight of 150.24 g/mol, XLogP of 0.44, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-sulfanylpentane-1,4-diol is sourced from PubChem (CID 12674045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).