1-sulfanylbutan-1-ol

C4H10OS — CID 22136933

IUPAC1-sulfanylbutan-1-ol
SMILESCCCC(O)S
InChIInChI=1S/C4H10OS/c1-2-3-4(5)6/h4-6H,2-3H2,1H3
InChIKeyHKNNAYPWWDWHFR-UHFFFAOYSA-N
MW106.19 g/mol
LogP1.03
Rot. Bonds2

About 1-sulfanylbutan-1-ol

1-sulfanylbutan-1-ol (PubChem CID 22136933) has the molecular formula C4H10OS and a molecular weight of 106.19 g/mol. Its IUPAC name is 1-sulfanylbutan-1-ol.

Molecular Properties

Compound Name1-sulfanylbutan-1-ol
PubChem CID22136933
Molecular FormulaC4H10OS
Molecular Weight106.19 g/mol
Exact Mass106.05
IUPAC Name1-sulfanylbutan-1-ol
SMILESCCCC(O)S
InChIInChI=1S/C4H10OS/c1-2-3-4(5)6/h4-6H,2-3H2,1H3
InChIKeyHKNNAYPWWDWHFR-UHFFFAOYSA-N
XLogP1.03
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.19
LogP ≤ 51.03
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 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

Related Compounds

3-Mercapto-3-methyl-1-butanol
CID 520682
2-Mercapto-3-butanol
CID 62087
3-Mercapto-2-methyl-1-butanol
CID 6430892
3-Mercaptopropanol
CID 88211
4-(Methylthio)butanol
CID 519793
3-Mercaptohexanol
CID 521348
3-Sulfanylpentan-1-ol
CID 480012
3-Methyl-2-sulfanylbutan-1-ol
CID 14249191
2-Methyl-3-sulfanylpropan-1-ol
CID 529079
rel-(2R,3S)-3-Mercapto-2-butanol
CID 641834
2-Mercaptopropanol
CID 102921
1-Sulfanylbutan-2-ol
CID 547684

Frequently Asked Questions

What is the IUPAC name of 1-sulfanylbutan-1-ol?
The IUPAC name of 1-sulfanylbutan-1-ol (CID 22136933) is 1-sulfanylbutan-1-ol.
What is the SMILES notation for 1-sulfanylbutan-1-ol?
The canonical SMILES for 1-sulfanylbutan-1-ol is CCCC(O)S.
What is the InChIKey of 1-sulfanylbutan-1-ol?
The InChIKey is HKNNAYPWWDWHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10OS/c1-2-3-4(5)6/h4-6H,2-3H2,1H3.
What are the key properties of 1-sulfanylbutan-1-ol?
1-sulfanylbutan-1-ol has a molecular weight of 106.19 g/mol, XLogP of 1.03, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanylbutan-1-ol is sourced from PubChem (CID 22136933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).