3-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopropanenitrile

C12H8ClNOS2 — CID 2801772

IUPAC3-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(Cl)cc1)=C1SCCS1
InChIInChI=1S/C12H8ClNOS2/c13-9-3-1-8(2-4-9)11(15)10(7-14)12-16-5-6-17-12/h1-4H,5-6H2
InChIKeyQLXYXFALXUURNV-UHFFFAOYSA-N
MW281.79 g/mol
LogP3.74
Rot. Bonds2

About 3-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopropanenitrile

3-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopropanenitrile (PubChem CID 2801772) has the molecular formula C12H8ClNOS2 and a molecular weight of 281.79 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopropanenitrile
PubChem CID2801772
Molecular FormulaC12H8ClNOS2
Molecular Weight281.79 g/mol
Exact Mass280.97
IUPAC Name3-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(Cl)cc1)=C1SCCS1
InChIInChI=1S/C12H8ClNOS2/c13-9-3-1-8(2-4-9)11(15)10(7-14)12-16-5-6-17-12/h1-4H,5-6H2
InChIKeyQLXYXFALXUURNV-UHFFFAOYSA-N
XLogP3.74
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

alpha-1,3-Dithiolan-2-ylidene-beta-oxobenzenepropanenitrile
CID 2819128
2-(4-Chlorophenyl)-2-oxoethyl thiocyanate
CID 88013
1-(4-Chlorophenyl)-2-((4,5-dihydro-2-thiazolyl)thio)ethanone
CID 867566
4-Chlorobenzoylacetonitrile
CID 138308
5-Acetyl-4-(4-chlorophenyl)-2-propan-2-ylsulfanylthiophene-3-carbonitrile
CID 44480695
4-(4-Chlorophenyl)-4-oxobutanenitrile
CID 587352
4-Chlorobenzoyl cyanide
CID 9834051
1-(4-Chlorophenyl)-2-ethylsulfanylcarbothioylsulfanylethanone
CID 44427347
3-(2-Chlorophenyl)-2-(1,3-dithian-2-yliden)-3-oxopropanenitrile
CID 2819109
1-(4-Chlorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
CID 2807379
(E)-2-benzoyl-3-(4-chlorophenyl)prop-2-enenitrile
CID 5388639
2-(2-Chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile
CID 2819091

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopropanenitrile?
The IUPAC name of 3-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopropanenitrile (CID 2801772) is 3-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopropanenitrile.
What is the SMILES notation for 3-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopropanenitrile?
The canonical SMILES for 3-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopropanenitrile is N#CC(C(=O)c1ccc(Cl)cc1)=C1SCCS1.
What is the InChIKey of 3-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopropanenitrile?
The InChIKey is QLXYXFALXUURNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNOS2/c13-9-3-1-8(2-4-9)11(15)10(7-14)12-16-5-6-17-12/h1-4H,5-6H2.
What are the key properties of 3-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopropanenitrile?
3-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopropanenitrile has a molecular weight of 281.79 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopropanenitrile is sourced from PubChem (CID 2801772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).