(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-methylsulfonylprop-2-enenitrile

C14H9Cl2NO3S — CID 8828437

IUPAC(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-methylsulfonylprop-2-enenitrile
SMILESCS(=O)(=O)/C(C#N)=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C14H9Cl2NO3S/c1-21(18,19)11(8-17)7-10-3-5-14(20-10)9-2-4-12(15)13(16)6-9/h2-7H,1H3/b11-7+
InChIKeyLWKDQBMVPZEJLW-YRNVUSSQSA-N
MW342.20 g/mol
LogP4.16
Rot. Bonds3

About (E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-methylsulfonylprop-2-enenitrile

(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-methylsulfonylprop-2-enenitrile (PubChem CID 8828437) has the molecular formula C14H9Cl2NO3S and a molecular weight of 342.20 g/mol. Its IUPAC name is (E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-methylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-methylsulfonylprop-2-enenitrile
PubChem CID8828437
Molecular FormulaC14H9Cl2NO3S
Molecular Weight342.20 g/mol
Exact Mass340.97
IUPAC Name(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-methylsulfonylprop-2-enenitrile
SMILESCS(=O)(=O)/C(C#N)=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C14H9Cl2NO3S/c1-21(18,19)11(8-17)7-10-3-5-14(20-10)9-2-4-12(15)13(16)6-9/h2-7H,1H3/b11-7+
InChIKeyLWKDQBMVPZEJLW-YRNVUSSQSA-N
XLogP4.16
TPSA71.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 54.16
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

2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile
CID 800300
2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile;hydrate
CID 51057512
(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 34260057
(E)-1-[5-(3,4-dichlorophenyl)furan-2-yl]prop-1-en-2-amine
CID 70655963
(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-iodophenyl)prop-2-enenitrile
CID 126374267
(Z)-2-(4-chlorophenyl)sulfonyl-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 2700209
(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 9212327
3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 2964036
(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 18231308
(Z)-2-(4-methylphenyl)sulfonyl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 2135445
(Z)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 50886032
cyclohexyl (E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enoate
CID 6293286

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-methylsulfonylprop-2-enenitrile?
The IUPAC name of (E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-methylsulfonylprop-2-enenitrile (CID 8828437) is (E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-methylsulfonylprop-2-enenitrile.
What is the SMILES notation for (E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-methylsulfonylprop-2-enenitrile?
The canonical SMILES for (E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-methylsulfonylprop-2-enenitrile is CS(=O)(=O)/C(C#N)=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1.
What is the InChIKey of (E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-methylsulfonylprop-2-enenitrile?
The InChIKey is LWKDQBMVPZEJLW-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H9Cl2NO3S/c1-21(18,19)11(8-17)7-10-3-5-14(20-10)9-2-4-12(15)13(16)6-9/h2-7H,1H3/b11-7+.
What are the key properties of (E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-methylsulfonylprop-2-enenitrile?
(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-methylsulfonylprop-2-enenitrile has a molecular weight of 342.20 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-methylsulfonylprop-2-enenitrile is sourced from PubChem (CID 8828437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).