1-hydroxysulfanylbutan-2-ol

C4H10O2S — CID 175390847

IUPAC1-hydroxysulfanylbutan-2-ol
SMILESCCC(O)CSO
InChIInChI=1S/C4H10O2S/c1-2-4(5)3-7-6/h4-6H,2-3H2,1H3
InChIKeyKYYFHVDYXFOCRF-UHFFFAOYSA-N
MW122.19 g/mol
LogP0.96
Rot. Bonds3

About 1-hydroxysulfanylbutan-2-ol

1-hydroxysulfanylbutan-2-ol (PubChem CID 175390847) has the molecular formula C4H10O2S and a molecular weight of 122.19 g/mol. Its IUPAC name is 1-hydroxysulfanylbutan-2-ol.

Molecular Properties

Compound Name1-hydroxysulfanylbutan-2-ol
PubChem CID175390847
Molecular FormulaC4H10O2S
Molecular Weight122.19 g/mol
Exact Mass122.04
IUPAC Name1-hydroxysulfanylbutan-2-ol
SMILESCCC(O)CSO
InChIInChI=1S/C4H10O2S/c1-2-4(5)3-7-6/h4-6H,2-3H2,1H3
InChIKeyKYYFHVDYXFOCRF-UHFFFAOYSA-N
XLogP0.96
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.19
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-hydroxysulfanylbutan-2-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

1-(disulfanyl)butan-2-ol
CID 138559697
pentan-3-ol
CID 11428
3-(hydroxysulfanylmethyl)pentane
CID 175302394
pentan-3-ol;dihydrochloride
CID 141116397
(2S)-1-(2-hydroxyethylsulfanyl)butan-2-ol
CID 130572118
1-[(3-chloro-2-hydroxypropyl)disulfanyl]butan-2-ol
CID 145418388
1-(2,4-dihydroxyhexylsulfanyl)hexane-2,4-diol
CID 139888298
1-(2-aminoethylsulfanyl)butan-2-ol
CID 60884792
(3R,5R)-heptane-3,5-diol
CID 12641368
1-fluorobutan-2-ol
CID 13278453
1-(1-aminopropan-2-ylsulfanyl)butan-2-ol
CID 66218600
tetradecane-3,6,9,12-tetrol
CID 57081340

Frequently Asked Questions

What is the IUPAC name of 1-hydroxysulfanylbutan-2-ol?
The IUPAC name of 1-hydroxysulfanylbutan-2-ol (CID 175390847) is 1-hydroxysulfanylbutan-2-ol.
What is the SMILES notation for 1-hydroxysulfanylbutan-2-ol?
The canonical SMILES for 1-hydroxysulfanylbutan-2-ol is CCC(O)CSO.
What is the InChIKey of 1-hydroxysulfanylbutan-2-ol?
The InChIKey is KYYFHVDYXFOCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2S/c1-2-4(5)3-7-6/h4-6H,2-3H2,1H3.
What are the key properties of 1-hydroxysulfanylbutan-2-ol?
1-hydroxysulfanylbutan-2-ol has a molecular weight of 122.19 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxysulfanylbutan-2-ol is sourced from PubChem (CID 175390847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).