(E)-2-(2,4-dichlorophenyl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile

C14H9Cl2NS — CID 955574

IUPAC(E)-2-(2,4-dichlorophenyl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile
SMILESCc1ccsc1/C=C(/C#N)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H9Cl2NS/c1-9-4-5-18-14(9)6-10(8-17)12-3-2-11(15)7-13(12)16/h2-7H,1H3/b10-6-
InChIKeyNJLBGFUHRINBAK-POHAHGRESA-N
MW294.21 g/mol
LogP5.43
Rot. Bonds2

About (E)-2-(2,4-dichlorophenyl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile

(E)-2-(2,4-dichlorophenyl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile (PubChem CID 955574) has the molecular formula C14H9Cl2NS and a molecular weight of 294.21 g/mol. Its IUPAC name is (E)-2-(2,4-dichlorophenyl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(2,4-dichlorophenyl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile
PubChem CID955574
Molecular FormulaC14H9Cl2NS
Molecular Weight294.21 g/mol
Exact Mass292.98
IUPAC Name(E)-2-(2,4-dichlorophenyl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile
SMILESCc1ccsc1/C=C(/C#N)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H9Cl2NS/c1-9-4-5-18-14(9)6-10(8-17)12-3-2-11(15)7-13(12)16/h2-7H,1H3/b10-6-
InChIKeyNJLBGFUHRINBAK-POHAHGRESA-N
XLogP5.43
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.21
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile
CID 7121393
(Z)-3-(3-methylthiophen-2-yl)-2-phenylprop-2-enenitrile
CID 1281275
2-(2,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile
CID 1483069
(E)-2-(2,4-dichlorophenyl)hex-2-enenitrile
CID 119088707
3-(3-chloro-2-fluorophenyl)-2-(2,4-dichlorophenyl)prop-2-enenitrile
CID 67296942
(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 7969625
(Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile
CID 68945585
(E)-3-(3-methylthiophen-2-yl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 6194030
(Z)-2-(2,4-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 6017129
(Z)-2-(2,4-dichlorophenyl)-3-(6-methoxy-3-pyridinyl)prop-2-enenitrile
CID 135042499
3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-(2,4-dichlorophenyl)prop-2-enenitrile
CID 23737069
(E)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 708134

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2,4-dichlorophenyl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(2,4-dichlorophenyl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile (CID 955574) is (E)-2-(2,4-dichlorophenyl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(2,4-dichlorophenyl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(2,4-dichlorophenyl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile is Cc1ccsc1/C=C(/C#N)c1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-2-(2,4-dichlorophenyl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile?
The InChIKey is NJLBGFUHRINBAK-POHAHGRESA-N. The full InChI is InChI=1S/C14H9Cl2NS/c1-9-4-5-18-14(9)6-10(8-17)12-3-2-11(15)7-13(12)16/h2-7H,1H3/b10-6-.
What are the key properties of (E)-2-(2,4-dichlorophenyl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile?
(E)-2-(2,4-dichlorophenyl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile has a molecular weight of 294.21 g/mol, XLogP of 5.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2,4-dichlorophenyl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile is sourced from PubChem (CID 955574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).