2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,5-dimethylphenyl)prop-2-enenitrile

C18H15Cl2NO2S — CID 68949604

IUPAC2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,5-dimethylphenyl)prop-2-enenitrile
SMILESCc1ccc(C)c(C=C(C#N)S(=O)(=O)Cc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C18H15Cl2NO2S/c1-12-3-4-13(2)15(7-12)8-17(10-21)24(22,23)11-14-5-6-16(19)9-18(14)20/h3-9H,11H2,1-2H3
InChIKeyBCAUAZKHBUUHBD-UHFFFAOYSA-N
MW380.30 g/mol
LogP5.09
Rot. Bonds4

About 2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,5-dimethylphenyl)prop-2-enenitrile

2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,5-dimethylphenyl)prop-2-enenitrile (PubChem CID 68949604) has the molecular formula C18H15Cl2NO2S and a molecular weight of 380.30 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,5-dimethylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,5-dimethylphenyl)prop-2-enenitrile
PubChem CID68949604
Molecular FormulaC18H15Cl2NO2S
Molecular Weight380.30 g/mol
Exact Mass379.02
IUPAC Name2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,5-dimethylphenyl)prop-2-enenitrile
SMILESCc1ccc(C)c(C=C(C#N)S(=O)(=O)Cc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C18H15Cl2NO2S/c1-12-3-4-13(2)15(7-12)8-17(10-21)24(22,23)11-14-5-6-16(19)9-18(14)20/h3-9H,11H2,1-2H3
InChIKeyBCAUAZKHBUUHBD-UHFFFAOYSA-N
XLogP5.09
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.30
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,5-dimethylphenyl)prop-2-enenitrile
CID 68949603
(E)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(3,4-dimethylphenyl)prop-2-enenitrile
CID 68940920
2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2-hydroxyphenyl)prop-2-enenitrile
CID 68946884
(E)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,4-dihydroxyphenyl)prop-2-enenitrile
CID 68943109
(Z)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile
CID 68948574
2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 68940910
3-(5-chloro-1H-indol-3-yl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile
CID 68944420
(E)-3-(5-chloro-1H-indol-3-yl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile
CID 25052503
3-(4-bromophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile
CID 68943895
(Z)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 68944828
(E)-3-(2,4-dichlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enenitrile
CID 68946912
(Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile
CID 68945585

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,5-dimethylphenyl)prop-2-enenitrile?
The IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,5-dimethylphenyl)prop-2-enenitrile (CID 68949604) is 2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,5-dimethylphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,5-dimethylphenyl)prop-2-enenitrile?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,5-dimethylphenyl)prop-2-enenitrile is Cc1ccc(C)c(C=C(C#N)S(=O)(=O)Cc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,5-dimethylphenyl)prop-2-enenitrile?
The InChIKey is BCAUAZKHBUUHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2NO2S/c1-12-3-4-13(2)15(7-12)8-17(10-21)24(22,23)11-14-5-6-16(19)9-18(14)20/h3-9H,11H2,1-2H3.
What are the key properties of 2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,5-dimethylphenyl)prop-2-enenitrile?
2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,5-dimethylphenyl)prop-2-enenitrile has a molecular weight of 380.30 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,5-dimethylphenyl)prop-2-enenitrile is sourced from PubChem (CID 68949604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).