1-sulfanylbutan-2-ol

C4H10OS — CID 547684

IUPAC1-sulfanylbutan-2-ol
SMILESCCC(O)CS
InChIInChI=1S/C4H10OS/c1-2-4(5)3-6/h4-6H,2-3H2,1H3
InChIKeyKUODZPPJVMDYTK-UHFFFAOYSA-N
MW106.19 g/mol
LogP0.69
Rot. Bonds2

About 1-sulfanylbutan-2-ol

1-sulfanylbutan-2-ol (PubChem CID 547684) has the molecular formula C4H10OS and a molecular weight of 106.19 g/mol. Its IUPAC name is 1-sulfanylbutan-2-ol.

Molecular Properties

Compound Name1-sulfanylbutan-2-ol
PubChem CID547684
Molecular FormulaC4H10OS
Molecular Weight106.19 g/mol
Exact Mass106.05
IUPAC Name1-sulfanylbutan-2-ol
SMILESCCC(O)CS
InChIInChI=1S/C4H10OS/c1-2-4(5)3-6/h4-6H,2-3H2,1H3
InChIKeyKUODZPPJVMDYTK-UHFFFAOYSA-N
XLogP0.69
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 ≤ 50.69
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

2-Mercapto-3-butanol
CID 62087
1,3-Dimercapto-2-propanol
CID 68505
1-Mercapto-2-propanol
CID 102545
2-Methyl-3-sulfanylpropan-1-ol
CID 529079
4-Mercapto-3-methyl-2-butanol
CID 13353282
4-(Methylthio)-2-butanol
CID 12659797
rel-(2R,3S)-3-Mercapto-2-butanol
CID 641834
(2S)-1-sulfanylpropan-2-ol
CID 10898643
2-Mercaptopropanol
CID 102921
4-Sulfanylbutan-1-ol
CID 548261
2,2-Dimethyl-3-sulfanylpropan-1-ol
CID 331837
3-Sulfanylbutan-1-ol
CID 6430893

Frequently Asked Questions

What is the IUPAC name of 1-sulfanylbutan-2-ol?
The IUPAC name of 1-sulfanylbutan-2-ol (CID 547684) is 1-sulfanylbutan-2-ol.
What is the SMILES notation for 1-sulfanylbutan-2-ol?
The canonical SMILES for 1-sulfanylbutan-2-ol is CCC(O)CS.
What is the InChIKey of 1-sulfanylbutan-2-ol?
The InChIKey is KUODZPPJVMDYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10OS/c1-2-4(5)3-6/h4-6H,2-3H2,1H3.
What are the key properties of 1-sulfanylbutan-2-ol?
1-sulfanylbutan-2-ol has a molecular weight of 106.19 g/mol, XLogP of 0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanylbutan-2-ol is sourced from PubChem (CID 547684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).