(2R)-2-chloro-3-methylsulfonylpropanenitrile

C4H6ClNO2S — CID 94864944

IUPAC(2R)-2-chloro-3-methylsulfonylpropanenitrile
SMILESCS(=O)(=O)C[C@H](Cl)C#N
InChIInChI=1S/C4H6ClNO2S/c1-9(7,8)3-4(5)2-6/h4H,3H2,1H3/t4-/m1/s1
InChIKeyVIIRIWUPKFAIDK-SCSAIBSYSA-N
MW167.62 g/mol
LogP0.16
Rot. Bonds2

About (2R)-2-chloro-3-methylsulfonylpropanenitrile

(2R)-2-chloro-3-methylsulfonylpropanenitrile (PubChem CID 94864944) has the molecular formula C4H6ClNO2S and a molecular weight of 167.62 g/mol. Its IUPAC name is (2R)-2-chloro-3-methylsulfonylpropanenitrile.

Molecular Properties

Compound Name(2R)-2-chloro-3-methylsulfonylpropanenitrile
PubChem CID94864944
Molecular FormulaC4H6ClNO2S
Molecular Weight167.62 g/mol
Exact Mass166.98
IUPAC Name(2R)-2-chloro-3-methylsulfonylpropanenitrile
SMILESCS(=O)(=O)C[C@H](Cl)C#N
InChIInChI=1S/C4H6ClNO2S/c1-9(7,8)3-4(5)2-6/h4H,3H2,1H3/t4-/m1/s1
InChIKeyVIIRIWUPKFAIDK-SCSAIBSYSA-N
XLogP0.16
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.62
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-chloro-3-methylsulfonylpropanenitrile?
The IUPAC name of (2R)-2-chloro-3-methylsulfonylpropanenitrile (CID 94864944) is (2R)-2-chloro-3-methylsulfonylpropanenitrile.
What is the SMILES notation for (2R)-2-chloro-3-methylsulfonylpropanenitrile?
The canonical SMILES for (2R)-2-chloro-3-methylsulfonylpropanenitrile is CS(=O)(=O)C[C@H](Cl)C#N.
What is the InChIKey of (2R)-2-chloro-3-methylsulfonylpropanenitrile?
The InChIKey is VIIRIWUPKFAIDK-SCSAIBSYSA-N. The full InChI is InChI=1S/C4H6ClNO2S/c1-9(7,8)3-4(5)2-6/h4H,3H2,1H3/t4-/m1/s1.
What are the key properties of (2R)-2-chloro-3-methylsulfonylpropanenitrile?
(2R)-2-chloro-3-methylsulfonylpropanenitrile has a molecular weight of 167.62 g/mol, XLogP of 0.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-chloro-3-methylsulfonylpropanenitrile is sourced from PubChem (CID 94864944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).