1-methylsulfonylbutan-2-ol

C5H12O3S — CID 12636053

IUPAC1-methylsulfonylbutan-2-ol
SMILESCCC(O)CS(C)(=O)=O
InChIInChI=1S/C5H12O3S/c1-3-5(6)4-9(2,7)8/h5-6H,3-4H2,1-2H3
InChIKeyLHDPLWIYRAGTGD-UHFFFAOYSA-N
MW152.22 g/mol
LogP-0.20
Rot. Bonds3

About 1-methylsulfonylbutan-2-ol

1-methylsulfonylbutan-2-ol (PubChem CID 12636053) has the molecular formula C5H12O3S and a molecular weight of 152.22 g/mol. Its IUPAC name is 1-methylsulfonylbutan-2-ol.

Molecular Properties

Compound Name1-methylsulfonylbutan-2-ol
PubChem CID12636053
Molecular FormulaC5H12O3S
Molecular Weight152.22 g/mol
Exact Mass152.05
IUPAC Name1-methylsulfonylbutan-2-ol
SMILESCCC(O)CS(C)(=O)=O
InChIInChI=1S/C5H12O3S/c1-3-5(6)4-9(2,7)8/h5-6H,3-4H2,1-2H3
InChIKeyLHDPLWIYRAGTGD-UHFFFAOYSA-N
XLogP-0.20
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.22
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonylbutan-2-ol?
The IUPAC name of 1-methylsulfonylbutan-2-ol (CID 12636053) is 1-methylsulfonylbutan-2-ol.
What is the SMILES notation for 1-methylsulfonylbutan-2-ol?
The canonical SMILES for 1-methylsulfonylbutan-2-ol is CCC(O)CS(C)(=O)=O.
What is the InChIKey of 1-methylsulfonylbutan-2-ol?
The InChIKey is LHDPLWIYRAGTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3S/c1-3-5(6)4-9(2,7)8/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-methylsulfonylbutan-2-ol?
1-methylsulfonylbutan-2-ol has a molecular weight of 152.22 g/mol, XLogP of -0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonylbutan-2-ol is sourced from PubChem (CID 12636053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).