3-methyl-2-sulfanylbutan-1-ol

C5H12OS — CID 14249191

IUPAC3-methyl-2-sulfanylbutan-1-ol
SMILESCC(C)C(S)CO
InChIInChI=1S/C5H12OS/c1-4(2)5(7)3-6/h4-7H,3H2,1-2H3
InChIKeyQBYYSQQYPUMFOX-UHFFFAOYSA-N
MW120.22 g/mol
LogP0.93
Rot. Bonds2

About 3-methyl-2-sulfanylbutan-1-ol

3-methyl-2-sulfanylbutan-1-ol (PubChem CID 14249191) has the molecular formula C5H12OS and a molecular weight of 120.22 g/mol. Its IUPAC name is 3-methyl-2-sulfanylbutan-1-ol.

Molecular Properties

Compound Name3-methyl-2-sulfanylbutan-1-ol
PubChem CID14249191
Molecular FormulaC5H12OS
Molecular Weight120.22 g/mol
Exact Mass120.06
IUPAC Name3-methyl-2-sulfanylbutan-1-ol
SMILESCC(C)C(S)CO
InChIInChI=1S/C5H12OS/c1-4(2)5(7)3-6/h4-7H,3H2,1-2H3
InChIKeyQBYYSQQYPUMFOX-UHFFFAOYSA-N
XLogP0.93
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.22
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Mercapto-3-methyl-1-butanol
CID 520682
3-Mercapto-2-methyl-1-butanol
CID 6430892
3-Mercapto-2-methylpentan-1-ol
CID 6430888
2-Methyl-3-sulfanylpropan-1-ol
CID 529079
3-Sulfanyl-4-methylpentan-1-ol
CID 13357711
3-Sulfanyl-2-(sulfanylmethyl)propan-1-ol
CID 87063810
4-Sulfanylbutan-1-ol
CID 548261
Gosspyl acetate
CID 22327742
4-Mercapto-3-methyl-2-butanol
CID 13353282
2,2-Dimethyl-3-sulfanylpropan-1-ol
CID 331837
3-Sulfanylbutan-1-ol
CID 6430893
3-Methyl-3-(methyldisulfanyl)butan-1-ol
CID 15081803

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-sulfanylbutan-1-ol?
The IUPAC name of 3-methyl-2-sulfanylbutan-1-ol (CID 14249191) is 3-methyl-2-sulfanylbutan-1-ol.
What is the SMILES notation for 3-methyl-2-sulfanylbutan-1-ol?
The canonical SMILES for 3-methyl-2-sulfanylbutan-1-ol is CC(C)C(S)CO.
What is the InChIKey of 3-methyl-2-sulfanylbutan-1-ol?
The InChIKey is QBYYSQQYPUMFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12OS/c1-4(2)5(7)3-6/h4-7H,3H2,1-2H3.
What are the key properties of 3-methyl-2-sulfanylbutan-1-ol?
3-methyl-2-sulfanylbutan-1-ol has a molecular weight of 120.22 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-sulfanylbutan-1-ol is sourced from PubChem (CID 14249191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).