2-(2-chloro-4-methylsulfinylbenzoyl)-3-cyclopropyl-3-oxopropanenitrile

C14H12ClNO3S — CID 18978020

IUPAC2-(2-chloro-4-methylsulfinylbenzoyl)-3-cyclopropyl-3-oxopropanenitrile
SMILESCS(=O)c1ccc(C(=O)C(C#N)C(=O)C2CC2)c(Cl)c1
InChIInChI=1S/C14H12ClNO3S/c1-20(19)9-4-5-10(12(15)6-9)14(18)11(7-16)13(17)8-2-3-8/h4-6,8,11H,2-3H2,1H3
InChIKeyILRUWMXRRNQZHF-UHFFFAOYSA-N
MW309.77 g/mol
LogP2.38
Rot. Bonds5

About 2-(2-chloro-4-methylsulfinylbenzoyl)-3-cyclopropyl-3-oxopropanenitrile

2-(2-chloro-4-methylsulfinylbenzoyl)-3-cyclopropyl-3-oxopropanenitrile (PubChem CID 18978020) has the molecular formula C14H12ClNO3S and a molecular weight of 309.77 g/mol. Its IUPAC name is 2-(2-chloro-4-methylsulfinylbenzoyl)-3-cyclopropyl-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(2-chloro-4-methylsulfinylbenzoyl)-3-cyclopropyl-3-oxopropanenitrile
PubChem CID18978020
Molecular FormulaC14H12ClNO3S
Molecular Weight309.77 g/mol
Exact Mass309.02
IUPAC Name2-(2-chloro-4-methylsulfinylbenzoyl)-3-cyclopropyl-3-oxopropanenitrile
SMILESCS(=O)c1ccc(C(=O)C(C#N)C(=O)C2CC2)c(Cl)c1
InChIInChI=1S/C14H12ClNO3S/c1-20(19)9-4-5-10(12(15)6-9)14(18)11(7-16)13(17)8-2-3-8/h4-6,8,11H,2-3H2,1H3
InChIKeyILRUWMXRRNQZHF-UHFFFAOYSA-N
XLogP2.38
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methylsulfinylbenzoyl)-3-cyclopropyl-3-oxopropanenitrile?
The IUPAC name of 2-(2-chloro-4-methylsulfinylbenzoyl)-3-cyclopropyl-3-oxopropanenitrile (CID 18978020) is 2-(2-chloro-4-methylsulfinylbenzoyl)-3-cyclopropyl-3-oxopropanenitrile.
What is the SMILES notation for 2-(2-chloro-4-methylsulfinylbenzoyl)-3-cyclopropyl-3-oxopropanenitrile?
The canonical SMILES for 2-(2-chloro-4-methylsulfinylbenzoyl)-3-cyclopropyl-3-oxopropanenitrile is CS(=O)c1ccc(C(=O)C(C#N)C(=O)C2CC2)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4-methylsulfinylbenzoyl)-3-cyclopropyl-3-oxopropanenitrile?
The InChIKey is ILRUWMXRRNQZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3S/c1-20(19)9-4-5-10(12(15)6-9)14(18)11(7-16)13(17)8-2-3-8/h4-6,8,11H,2-3H2,1H3.
What are the key properties of 2-(2-chloro-4-methylsulfinylbenzoyl)-3-cyclopropyl-3-oxopropanenitrile?
2-(2-chloro-4-methylsulfinylbenzoyl)-3-cyclopropyl-3-oxopropanenitrile has a molecular weight of 309.77 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methylsulfinylbenzoyl)-3-cyclopropyl-3-oxopropanenitrile is sourced from PubChem (CID 18978020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).