2-(benzenesulfonyl)-3-(2,5-dichlorothiophen-3-yl)prop-2-enenitrile

C13H7Cl2NO2S2 — CID 2739774

IUPAC2-(benzenesulfonyl)-3-(2,5-dichlorothiophen-3-yl)prop-2-enenitrile
SMILESN#CC(=Cc1cc(Cl)sc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H7Cl2NO2S2/c14-12-7-9(13(15)19-12)6-11(8-16)20(17,18)10-4-2-1-3-5-10/h1-7H
InChIKeyKXMLHPLOOFYXCT-UHFFFAOYSA-N
MW344.24 g/mol
LogP4.39
Rot. Bonds3

About 2-(benzenesulfonyl)-3-(2,5-dichlorothiophen-3-yl)prop-2-enenitrile

2-(benzenesulfonyl)-3-(2,5-dichlorothiophen-3-yl)prop-2-enenitrile (PubChem CID 2739774) has the molecular formula C13H7Cl2NO2S2 and a molecular weight of 344.24 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-(2,5-dichlorothiophen-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-(2,5-dichlorothiophen-3-yl)prop-2-enenitrile
PubChem CID2739774
Molecular FormulaC13H7Cl2NO2S2
Molecular Weight344.24 g/mol
Exact Mass342.93
IUPAC Name2-(benzenesulfonyl)-3-(2,5-dichlorothiophen-3-yl)prop-2-enenitrile
SMILESN#CC(=Cc1cc(Cl)sc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H7Cl2NO2S2/c14-12-7-9(13(15)19-12)6-11(8-16)20(17,18)10-4-2-1-3-5-10/h1-7H
InChIKeyKXMLHPLOOFYXCT-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

(E)-2-(benzenesulfonyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 733311
(Z)-2-(benzenesulfonyl)-3-(2-chloro-5-nitrophenyl)prop-2-enenitrile
CID 175607984
2-(benzenesulfonyl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile
CID 1193897
(E)-2-(benzenesulfonyl)-3-chloroprop-2-enenitrile
CID 22243769
2-(benzenesulfonyl)-3-quinolin-4-ylprop-2-enenitrile
CID 54401194
2-(benzenesulfonyl)-3-(3,4-difluorophenyl)prop-2-enenitrile
CID 71832957
(E)-2-(benzenesulfonyl)-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile
CID 978051
3-(2-chlorophenyl)-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile
CID 54472318
2-(benzenesulfonyl)-3-(2-butoxyphenyl)prop-2-enenitrile
CID 5212336
(E)-2-(benzenesulfonyl)-3-(2,4-dimethoxy-3-methylphenyl)prop-2-enenitrile
CID 970119
2-(benzenesulfonyl)-3-(prop-2-ynylamino)prop-2-enenitrile
CID 3555059
2-(benzenesulfonyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 5260710

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-3-(2,5-dichlorothiophen-3-yl)prop-2-enenitrile?
The IUPAC name of 2-(benzenesulfonyl)-3-(2,5-dichlorothiophen-3-yl)prop-2-enenitrile (CID 2739774) is 2-(benzenesulfonyl)-3-(2,5-dichlorothiophen-3-yl)prop-2-enenitrile.
What is the SMILES notation for 2-(benzenesulfonyl)-3-(2,5-dichlorothiophen-3-yl)prop-2-enenitrile?
The canonical SMILES for 2-(benzenesulfonyl)-3-(2,5-dichlorothiophen-3-yl)prop-2-enenitrile is N#CC(=Cc1cc(Cl)sc1Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-3-(2,5-dichlorothiophen-3-yl)prop-2-enenitrile?
The InChIKey is KXMLHPLOOFYXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2NO2S2/c14-12-7-9(13(15)19-12)6-11(8-16)20(17,18)10-4-2-1-3-5-10/h1-7H.
What are the key properties of 2-(benzenesulfonyl)-3-(2,5-dichlorothiophen-3-yl)prop-2-enenitrile?
2-(benzenesulfonyl)-3-(2,5-dichlorothiophen-3-yl)prop-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 2-(benzenesulfonyl)-3-(2,5-dichlorothiophen-3-yl)prop-2-enenitrile is sourced from PubChem (CID 2739774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).