2-[2-(1-chloro-2-oxopropyl)-3-methylsulfanylphenyl]acetonitrile

C12H12ClNOS — CID 131375552

IUPAC2-[2-(1-chloro-2-oxopropyl)-3-methylsulfanylphenyl]acetonitrile
SMILESCSc1cccc(CC#N)c1C(Cl)C(C)=O
InChIInChI=1S/C12H12ClNOS/c1-8(15)12(13)11-9(6-7-14)4-3-5-10(11)16-2/h3-5,12H,6H2,1-2H3
InChIKeySUSCELPTLBKZSX-UHFFFAOYSA-N
MW253.75 g/mol
LogP3.34
Rot. Bonds4

About 2-[2-(1-chloro-2-oxopropyl)-3-methylsulfanylphenyl]acetonitrile

2-[2-(1-chloro-2-oxopropyl)-3-methylsulfanylphenyl]acetonitrile (PubChem CID 131375552) has the molecular formula C12H12ClNOS and a molecular weight of 253.75 g/mol. Its IUPAC name is 2-[2-(1-chloro-2-oxopropyl)-3-methylsulfanylphenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-(1-chloro-2-oxopropyl)-3-methylsulfanylphenyl]acetonitrile
PubChem CID131375552
Molecular FormulaC12H12ClNOS
Molecular Weight253.75 g/mol
Exact Mass253.03
IUPAC Name2-[2-(1-chloro-2-oxopropyl)-3-methylsulfanylphenyl]acetonitrile
SMILESCSc1cccc(CC#N)c1C(Cl)C(C)=O
InChIInChI=1S/C12H12ClNOS/c1-8(15)12(13)11-9(6-7-14)4-3-5-10(11)16-2/h3-5,12H,6H2,1-2H3
InChIKeySUSCELPTLBKZSX-UHFFFAOYSA-N
XLogP3.34
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.75
LogP ≤ 53.34
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 2-[2-(1-chloro-2-oxopropyl)-3-methylsulfanylphenyl]acetonitrile?
The IUPAC name of 2-[2-(1-chloro-2-oxopropyl)-3-methylsulfanylphenyl]acetonitrile (CID 131375552) is 2-[2-(1-chloro-2-oxopropyl)-3-methylsulfanylphenyl]acetonitrile.
What is the SMILES notation for 2-[2-(1-chloro-2-oxopropyl)-3-methylsulfanylphenyl]acetonitrile?
The canonical SMILES for 2-[2-(1-chloro-2-oxopropyl)-3-methylsulfanylphenyl]acetonitrile is CSc1cccc(CC#N)c1C(Cl)C(C)=O.
What is the InChIKey of 2-[2-(1-chloro-2-oxopropyl)-3-methylsulfanylphenyl]acetonitrile?
The InChIKey is SUSCELPTLBKZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNOS/c1-8(15)12(13)11-9(6-7-14)4-3-5-10(11)16-2/h3-5,12H,6H2,1-2H3.
What are the key properties of 2-[2-(1-chloro-2-oxopropyl)-3-methylsulfanylphenyl]acetonitrile?
2-[2-(1-chloro-2-oxopropyl)-3-methylsulfanylphenyl]acetonitrile has a molecular weight of 253.75 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-chloro-2-oxopropyl)-3-methylsulfanylphenyl]acetonitrile is sourced from PubChem (CID 131375552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).