2-methylsulfonylbutan-1-ol

C5H12O3S — CID 117037681

IUPAC2-methylsulfonylbutan-1-ol
SMILESCCC(CO)S(C)(=O)=O
InChIInChI=1S/C5H12O3S/c1-3-5(4-6)9(2,7)8/h5-6H,3-4H2,1-2H3
InChIKeyIBDRYVZRXUDAFG-UHFFFAOYSA-N
MW152.21 g/mol
LogP-0.20
Rot. Bonds3

About 2-methylsulfonylbutan-1-ol

2-methylsulfonylbutan-1-ol (PubChem CID 117037681) has the molecular formula C5H12O3S and a molecular weight of 152.21 g/mol. Its IUPAC name is 2-methylsulfonylbutan-1-ol.

Molecular Properties

Compound Name2-methylsulfonylbutan-1-ol
PubChem CID117037681
Molecular FormulaC5H12O3S
Molecular Weight152.21 g/mol
Exact Mass152.05
IUPAC Name2-methylsulfonylbutan-1-ol
SMILESCCC(CO)S(C)(=O)=O
InChIInChI=1S/C5H12O3S/c1-3-5(4-6)9(2,7)8/h5-6H,3-4H2,1-2H3
InChIKeyIBDRYVZRXUDAFG-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 ≤ 500152.21
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methylsulfonylhex-1-ene
CID 22082516
3-hydroxy-6-methylsulfonyloctanal
CID 123747291
2-(5-chlorothiophen-2-yl)sulfonylbutan-1-ol
CID 117037675
1,1-bis(methylsulfonyl)propane
CID 19348890
1,5-dihydroxy-4-methylpentane-2-sulfonic acid
CID 87342373
4-(6-hydroxyhexan-3-ylsulfonyl)hexan-1-ol
CID 87496667
N-[(2R)-1-hydroxybutan-2-yl]-N-methylmethanesulfonamide
CID 146435596
2-methylsulfonylbutanoic acid
CID 18360997
methanesulfonic acid;propane-1,2,3-triol
CID 71359937
N-[(2R)-1-hydroxypropan-2-yl]-N-methylmethanesulfonamide
CID 127001380
N-(1-hydroxypropan-2-yl)-N-methylmethanesulfonamide
CID 87281445
1-ethoxy-3-hydroxypropane-2-sulfonate
CID 59080833

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylbutan-1-ol?
The IUPAC name of 2-methylsulfonylbutan-1-ol (CID 117037681) is 2-methylsulfonylbutan-1-ol.
What is the SMILES notation for 2-methylsulfonylbutan-1-ol?
The canonical SMILES for 2-methylsulfonylbutan-1-ol is CCC(CO)S(C)(=O)=O.
What is the InChIKey of 2-methylsulfonylbutan-1-ol?
The InChIKey is IBDRYVZRXUDAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3S/c1-3-5(4-6)9(2,7)8/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-methylsulfonylbutan-1-ol?
2-methylsulfonylbutan-1-ol has a molecular weight of 152.21 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 2-methylsulfonylbutan-1-ol is sourced from PubChem (CID 117037681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).