3-(2-chlorophenyl)-2-(1,3-dithian-2-ylidene)-3-oxopropanenitrile

C13H10ClNOS2 — CID 2819109

IUPAC3-(2-chlorophenyl)-2-(1,3-dithian-2-ylidene)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccccc1Cl)=C1SCCCS1
InChIInChI=1S/C13H10ClNOS2/c14-11-5-2-1-4-9(11)12(16)10(8-15)13-17-6-3-7-18-13/h1-2,4-5H,3,6-7H2
InChIKeyCQOUHSCIQCVCKX-UHFFFAOYSA-N
MW295.82 g/mol
LogP4.13
Rot. Bonds2

About 3-(2-chlorophenyl)-2-(1,3-dithian-2-ylidene)-3-oxopropanenitrile

3-(2-chlorophenyl)-2-(1,3-dithian-2-ylidene)-3-oxopropanenitrile (PubChem CID 2819109) has the molecular formula C13H10ClNOS2 and a molecular weight of 295.82 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-2-(1,3-dithian-2-ylidene)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(2-chlorophenyl)-2-(1,3-dithian-2-ylidene)-3-oxopropanenitrile
PubChem CID2819109
Molecular FormulaC13H10ClNOS2
Molecular Weight295.82 g/mol
Exact Mass294.99
IUPAC Name3-(2-chlorophenyl)-2-(1,3-dithian-2-ylidene)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccccc1Cl)=C1SCCCS1
InChIInChI=1S/C13H10ClNOS2/c14-11-5-2-1-4-9(11)12(16)10(8-15)13-17-6-3-7-18-13/h1-2,4-5H,3,6-7H2
InChIKeyCQOUHSCIQCVCKX-UHFFFAOYSA-N
XLogP4.13
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.82
LogP ≤ 54.13
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

2-(4-Chlorophenyl)-2-oxoethyl thiocyanate
CID 88013
2-Chlorobenzoylacetonitrile
CID 2734201
2-(2-Chlorobenzoyl)-3-(2-thienyl)acrylonitrile
CID 5713776
1-(2-Chlorophenyl)-2-(cyclopentylsulfanyl)ethan-1-one
CID 2381301
(E)-2-benzoyl-3-(2-chlorophenyl)prop-2-enenitrile
CID 5388644
2-(2-Chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile
CID 2819091
2-(1,3-Dithian-2-ylidene)-3-oxo-3-phenylpropanenitrile
CID 570239
3-(4-Chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopropanenitrile
CID 2801772
2-(4-Chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile
CID 2778432
(E)-2-[3-(2-chlorophenyl)-3-oxopropyl]-3-(trifluoromethylsulfanyl)hept-2-enenitrile
CID 176422505
(E)-2-butyl-6-(2-chlorophenyl)-6-oxo-3-(trifluoromethylsulfanyl)hex-2-enenitrile
CID 176422506
3-(2-Chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopropanenitrile
CID 2819126

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-2-(1,3-dithian-2-ylidene)-3-oxopropanenitrile?
The IUPAC name of 3-(2-chlorophenyl)-2-(1,3-dithian-2-ylidene)-3-oxopropanenitrile (CID 2819109) is 3-(2-chlorophenyl)-2-(1,3-dithian-2-ylidene)-3-oxopropanenitrile.
What is the SMILES notation for 3-(2-chlorophenyl)-2-(1,3-dithian-2-ylidene)-3-oxopropanenitrile?
The canonical SMILES for 3-(2-chlorophenyl)-2-(1,3-dithian-2-ylidene)-3-oxopropanenitrile is N#CC(C(=O)c1ccccc1Cl)=C1SCCCS1.
What is the InChIKey of 3-(2-chlorophenyl)-2-(1,3-dithian-2-ylidene)-3-oxopropanenitrile?
The InChIKey is CQOUHSCIQCVCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNOS2/c14-11-5-2-1-4-9(11)12(16)10(8-15)13-17-6-3-7-18-13/h1-2,4-5H,3,6-7H2.
What are the key properties of 3-(2-chlorophenyl)-2-(1,3-dithian-2-ylidene)-3-oxopropanenitrile?
3-(2-chlorophenyl)-2-(1,3-dithian-2-ylidene)-3-oxopropanenitrile has a molecular weight of 295.82 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-2-(1,3-dithian-2-ylidene)-3-oxopropanenitrile is sourced from PubChem (CID 2819109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).