3-methylsulfonylbutan-2-ol

C5H12O3S — CID 13461367

IUPAC3-methylsulfonylbutan-2-ol
SMILESCC(O)C(C)S(C)(=O)=O
InChIInChI=1S/C5H12O3S/c1-4(6)5(2)9(3,7)8/h4-6H,1-3H3
InChIKeyNJVUEAMRCIFCCM-UHFFFAOYSA-N
MW152.21 g/mol
LogP-0.20
Rot. Bonds2

About 3-methylsulfonylbutan-2-ol

3-methylsulfonylbutan-2-ol (PubChem CID 13461367) has the molecular formula C5H12O3S and a molecular weight of 152.21 g/mol. Its IUPAC name is 3-methylsulfonylbutan-2-ol.

Molecular Properties

Compound Name3-methylsulfonylbutan-2-ol
PubChem CID13461367
Molecular FormulaC5H12O3S
Molecular Weight152.21 g/mol
Exact Mass152.05
IUPAC Name3-methylsulfonylbutan-2-ol
SMILESCC(O)C(C)S(C)(=O)=O
InChIInChI=1S/C5H12O3S/c1-4(6)5(2)9(3,7)8/h4-6H,1-3H3
InChIKeyNJVUEAMRCIFCCM-UHFFFAOYSA-N
XLogP-0.20
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.21
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 3-methylsulfonylbutan-2-ol?
The IUPAC name of 3-methylsulfonylbutan-2-ol (CID 13461367) is 3-methylsulfonylbutan-2-ol.
What is the SMILES notation for 3-methylsulfonylbutan-2-ol?
The canonical SMILES for 3-methylsulfonylbutan-2-ol is CC(O)C(C)S(C)(=O)=O.
What is the InChIKey of 3-methylsulfonylbutan-2-ol?
The InChIKey is NJVUEAMRCIFCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3S/c1-4(6)5(2)9(3,7)8/h4-6H,1-3H3.
What are the key properties of 3-methylsulfonylbutan-2-ol?
3-methylsulfonylbutan-2-ol has a molecular weight of 152.21 g/mol, XLogP of -0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonylbutan-2-ol is sourced from PubChem (CID 13461367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).