3-(2,6-dichlorophenyl)-2-thiophen-2-ylsulfonylprop-2-enenitrile

C13H7Cl2NO2S2 — CID 2819619

IUPAC3-(2,6-dichlorophenyl)-2-thiophen-2-ylsulfonylprop-2-enenitrile
SMILESN#CC(=Cc1c(Cl)cccc1Cl)S(=O)(=O)c1cccs1
InChIInChI=1S/C13H7Cl2NO2S2/c14-11-3-1-4-12(15)10(11)7-9(8-16)20(17,18)13-5-2-6-19-13/h1-7H
InChIKeyVYLWLUCWSVWEKV-UHFFFAOYSA-N
MW344.24 g/mol
LogP4.39
Rot. Bonds3

About 3-(2,6-dichlorophenyl)-2-thiophen-2-ylsulfonylprop-2-enenitrile

3-(2,6-dichlorophenyl)-2-thiophen-2-ylsulfonylprop-2-enenitrile (PubChem CID 2819619) has the molecular formula C13H7Cl2NO2S2 and a molecular weight of 344.24 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-2-thiophen-2-ylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-2-thiophen-2-ylsulfonylprop-2-enenitrile
PubChem CID2819619
Molecular FormulaC13H7Cl2NO2S2
Molecular Weight344.24 g/mol
Exact Mass342.93
IUPAC Name3-(2,6-dichlorophenyl)-2-thiophen-2-ylsulfonylprop-2-enenitrile
SMILESN#CC(=Cc1c(Cl)cccc1Cl)S(=O)(=O)c1cccs1
InChIInChI=1S/C13H7Cl2NO2S2/c14-11-3-1-4-12(15)10(11)7-9(8-16)20(17,18)13-5-2-6-19-13/h1-7H
InChIKeyVYLWLUCWSVWEKV-UHFFFAOYSA-N
XLogP4.39
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.24
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-Chlorophenyl)methylsulfanyl]thiophene-2-sulfonamide
CID 132819875
2-[(2,6-Dichlorophenyl)methylsulfonyl]thiophene
CID 2819859
4-(4-Chlorophenyl)-2-methylsulfonylthiophene-3-carbonitrile
CID 2819533
4-(2-Chlorophenyl)-2-methylsulfonylthiophene-3-carbonitrile
CID 2819752
Thiophene, 2-(2-chloro-6-fluorobenzylsulfonyl)-
CID 588737
3-[(4-Chlorophenyl)sulfonylmethyl]thiophene-2-carbonitrile
CID 2739603
2-(Benzenesulfonyl)-3-(2,5-dichlorothiophen-3-yl)prop-2-enenitrile
CID 2739774
2-[(2,6-Dichlorophenyl)methylsulfanyl]thiophene
CID 2819600
2-[(4-Chlorophenyl)methylsulfonyl]thiophene
CID 2819615
3-[2-(4-Chlorophenyl)sulfanylthiophen-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 2821258
(E)-2-(benzenesulfonyl)-3-(2,5-dichlorothiophen-3-yl)prop-2-enenitrile
CID 5703180
(E)-2-(2,4-dichlorophenyl)sulfonyl-3-(5-methylsulfanylthiophen-2-yl)prop-2-enenitrile
CID 5703356

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-2-thiophen-2-ylsulfonylprop-2-enenitrile?
The IUPAC name of 3-(2,6-dichlorophenyl)-2-thiophen-2-ylsulfonylprop-2-enenitrile (CID 2819619) is 3-(2,6-dichlorophenyl)-2-thiophen-2-ylsulfonylprop-2-enenitrile.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-2-thiophen-2-ylsulfonylprop-2-enenitrile?
The canonical SMILES for 3-(2,6-dichlorophenyl)-2-thiophen-2-ylsulfonylprop-2-enenitrile is N#CC(=Cc1c(Cl)cccc1Cl)S(=O)(=O)c1cccs1.
What is the InChIKey of 3-(2,6-dichlorophenyl)-2-thiophen-2-ylsulfonylprop-2-enenitrile?
The InChIKey is VYLWLUCWSVWEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2NO2S2/c14-11-3-1-4-12(15)10(11)7-9(8-16)20(17,18)13-5-2-6-19-13/h1-7H.
What are the key properties of 3-(2,6-dichlorophenyl)-2-thiophen-2-ylsulfonylprop-2-enenitrile?
3-(2,6-dichlorophenyl)-2-thiophen-2-ylsulfonylprop-2-enenitrile has a molecular weight of 344.24 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-2-thiophen-2-ylsulfonylprop-2-enenitrile is sourced from PubChem (CID 2819619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).