3-chloro-2,4-dimethyl-4-methylsulfonylpent-2-enenitrile

C8H12ClNO2S — CID 77015271

IUPAC3-chloro-2,4-dimethyl-4-methylsulfonylpent-2-enenitrile
SMILESCC(C#N)=C(Cl)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C8H12ClNO2S/c1-6(5-10)7(9)8(2,3)13(4,11)12/h1-4H3
InChIKeyHFHLCVJNAJWFBC-UHFFFAOYSA-N
MW221.71 g/mol
LogP1.85
Rot. Bonds2

About 3-chloro-2,4-dimethyl-4-methylsulfonylpent-2-enenitrile

3-chloro-2,4-dimethyl-4-methylsulfonylpent-2-enenitrile (PubChem CID 77015271) has the molecular formula C8H12ClNO2S and a molecular weight of 221.71 g/mol. Its IUPAC name is 3-chloro-2,4-dimethyl-4-methylsulfonylpent-2-enenitrile.

Molecular Properties

Compound Name3-chloro-2,4-dimethyl-4-methylsulfonylpent-2-enenitrile
PubChem CID77015271
Molecular FormulaC8H12ClNO2S
Molecular Weight221.71 g/mol
Exact Mass221.03
IUPAC Name3-chloro-2,4-dimethyl-4-methylsulfonylpent-2-enenitrile
SMILESCC(C#N)=C(Cl)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C8H12ClNO2S/c1-6(5-10)7(9)8(2,3)13(4,11)12/h1-4H3
InChIKeyHFHLCVJNAJWFBC-UHFFFAOYSA-N
XLogP1.85
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.71
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,4-dimethyl-4-methylsulfonylpent-2-enenitrile?
The IUPAC name of 3-chloro-2,4-dimethyl-4-methylsulfonylpent-2-enenitrile (CID 77015271) is 3-chloro-2,4-dimethyl-4-methylsulfonylpent-2-enenitrile.
What is the SMILES notation for 3-chloro-2,4-dimethyl-4-methylsulfonylpent-2-enenitrile?
The canonical SMILES for 3-chloro-2,4-dimethyl-4-methylsulfonylpent-2-enenitrile is CC(C#N)=C(Cl)C(C)(C)S(C)(=O)=O.
What is the InChIKey of 3-chloro-2,4-dimethyl-4-methylsulfonylpent-2-enenitrile?
The InChIKey is HFHLCVJNAJWFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO2S/c1-6(5-10)7(9)8(2,3)13(4,11)12/h1-4H3.
What are the key properties of 3-chloro-2,4-dimethyl-4-methylsulfonylpent-2-enenitrile?
3-chloro-2,4-dimethyl-4-methylsulfonylpent-2-enenitrile has a molecular weight of 221.71 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,4-dimethyl-4-methylsulfonylpent-2-enenitrile is sourced from PubChem (CID 77015271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).