3-methyl-4-sulfanylbutan-2-ol

C5H12OS — CID 13353282

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

About 3-methyl-4-sulfanylbutan-2-ol

3-methyl-4-sulfanylbutan-2-ol (PubChem CID 13353282) has the molecular formula C5H12OS and a molecular weight of 120.22 g/mol. Its IUPAC name is 3-methyl-4-sulfanylbutan-2-ol.

Molecular Properties

Compound Name3-methyl-4-sulfanylbutan-2-ol
PubChem CID13353282
Molecular FormulaC5H12OS
Molecular Weight120.22 g/mol
Exact Mass120.06
IUPAC Name3-methyl-4-sulfanylbutan-2-ol
SMILESCC(O)C(C)CS
InChIInChI=1S/C5H12OS/c1-4(3-7)5(2)6/h4-7H,3H2,1-2H3
InChIKeyBCYQZLULZVJEII-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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-sulfanylbutan-2-ol?
The IUPAC name of 3-methyl-4-sulfanylbutan-2-ol (CID 13353282) is 3-methyl-4-sulfanylbutan-2-ol.
What is the SMILES notation for 3-methyl-4-sulfanylbutan-2-ol?
The canonical SMILES for 3-methyl-4-sulfanylbutan-2-ol is CC(O)C(C)CS.
What is the InChIKey of 3-methyl-4-sulfanylbutan-2-ol?
The InChIKey is BCYQZLULZVJEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12OS/c1-4(3-7)5(2)6/h4-7H,3H2,1-2H3.
What are the key properties of 3-methyl-4-sulfanylbutan-2-ol?
3-methyl-4-sulfanylbutan-2-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-4-sulfanylbutan-2-ol is sourced from PubChem (CID 13353282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).