2-methyl-1-sulfanylbutan-1-ol

C5H12OS — CID 22327742

IUPAC2-methyl-1-sulfanylbutan-1-ol
SMILESCCC(C)C(O)S
InChIInChI=1S/C5H12OS/c1-3-4(2)5(6)7/h4-7H,3H2,1-2H3
InChIKeyMRVKDGZLSALAIU-UHFFFAOYSA-N
MW120.22 g/mol
LogP1.28
Rot. Bonds2

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

2-methyl-1-sulfanylbutan-1-ol (PubChem CID 22327742) has the molecular formula C5H12OS and a molecular weight of 120.22 g/mol. Its IUPAC name is 2-methyl-1-sulfanylbutan-1-ol.

Molecular Properties

Compound Name2-methyl-1-sulfanylbutan-1-ol
PubChem CID22327742
Molecular FormulaC5H12OS
Molecular Weight120.22 g/mol
Exact Mass120.06
IUPAC Name2-methyl-1-sulfanylbutan-1-ol
SMILESCCC(C)C(O)S
InChIInChI=1S/C5H12OS/c1-3-4(2)5(6)7/h4-7H,3H2,1-2H3
InChIKeyMRVKDGZLSALAIU-UHFFFAOYSA-N
XLogP1.28
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 ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-methyl-1-sulfanylbutan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-sulfanylbutan-1-ol?
The IUPAC name of 2-methyl-1-sulfanylbutan-1-ol (CID 22327742) is 2-methyl-1-sulfanylbutan-1-ol.
What is the SMILES notation for 2-methyl-1-sulfanylbutan-1-ol?
The canonical SMILES for 2-methyl-1-sulfanylbutan-1-ol is CCC(C)C(O)S.
What is the InChIKey of 2-methyl-1-sulfanylbutan-1-ol?
The InChIKey is MRVKDGZLSALAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12OS/c1-3-4(2)5(6)7/h4-7H,3H2,1-2H3.
What are the key properties of 2-methyl-1-sulfanylbutan-1-ol?
2-methyl-1-sulfanylbutan-1-ol has a molecular weight of 120.22 g/mol, XLogP of 1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-sulfanylbutan-1-ol is sourced from PubChem (CID 22327742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).