(3S)-3-hydroxy-4-methylsulfonylbutanenitrile

C5H9NO3S — CID 139779943

IUPAC(3S)-3-hydroxy-4-methylsulfonylbutanenitrile
SMILESCS(=O)(=O)C[C@@H](O)CC#N
InChIInChI=1S/C5H9NO3S/c1-10(8,9)4-5(7)2-3-6/h5,7H,2,4H2,1H3/t5-/m0/s1
InChIKeyRKISBGOBZIPHPL-YFKPBYRVSA-N
MW163.20 g/mol
LogP-0.69
Rot. Bonds3

About (3S)-3-hydroxy-4-methylsulfonylbutanenitrile

(3S)-3-hydroxy-4-methylsulfonylbutanenitrile (PubChem CID 139779943) has the molecular formula C5H9NO3S and a molecular weight of 163.20 g/mol. Its IUPAC name is (3S)-3-hydroxy-4-methylsulfonylbutanenitrile.

Molecular Properties

Compound Name(3S)-3-hydroxy-4-methylsulfonylbutanenitrile
PubChem CID139779943
Molecular FormulaC5H9NO3S
Molecular Weight163.20 g/mol
Exact Mass163.03
IUPAC Name(3S)-3-hydroxy-4-methylsulfonylbutanenitrile
SMILESCS(=O)(=O)C[C@@H](O)CC#N
InChIInChI=1S/C5H9NO3S/c1-10(8,9)4-5(7)2-3-6/h5,7H,2,4H2,1H3/t5-/m0/s1
InChIKeyRKISBGOBZIPHPL-YFKPBYRVSA-N
XLogP-0.69
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.20
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-4-methylsulfonylbutanenitrile?
The IUPAC name of (3S)-3-hydroxy-4-methylsulfonylbutanenitrile (CID 139779943) is (3S)-3-hydroxy-4-methylsulfonylbutanenitrile.
What is the SMILES notation for (3S)-3-hydroxy-4-methylsulfonylbutanenitrile?
The canonical SMILES for (3S)-3-hydroxy-4-methylsulfonylbutanenitrile is CS(=O)(=O)C[C@@H](O)CC#N.
What is the InChIKey of (3S)-3-hydroxy-4-methylsulfonylbutanenitrile?
The InChIKey is RKISBGOBZIPHPL-YFKPBYRVSA-N. The full InChI is InChI=1S/C5H9NO3S/c1-10(8,9)4-5(7)2-3-6/h5,7H,2,4H2,1H3/t5-/m0/s1.
What are the key properties of (3S)-3-hydroxy-4-methylsulfonylbutanenitrile?
(3S)-3-hydroxy-4-methylsulfonylbutanenitrile has a molecular weight of 163.20 g/mol, XLogP of -0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-4-methylsulfonylbutanenitrile is sourced from PubChem (CID 139779943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).