(Z)-3-(5-chlorothiophen-2-yl)-2-(4-methylphenyl)prop-2-enenitrile

C14H10ClNS — CID 954957

IUPAC(Z)-3-(5-chlorothiophen-2-yl)-2-(4-methylphenyl)prop-2-enenitrile
SMILESCc1ccc(/C(C#N)=C/c2ccc(Cl)s2)cc1
InChIInChI=1S/C14H10ClNS/c1-10-2-4-11(5-3-10)12(9-16)8-13-6-7-14(15)17-13/h2-8H,1H3/b12-8+
InChIKeyMWQBJFXWVVCSKS-XYOKQWHBSA-N
MW259.76 g/mol
LogP4.77
Rot. Bonds2

About (Z)-3-(5-chlorothiophen-2-yl)-2-(4-methylphenyl)prop-2-enenitrile

(Z)-3-(5-chlorothiophen-2-yl)-2-(4-methylphenyl)prop-2-enenitrile (PubChem CID 954957) has the molecular formula C14H10ClNS and a molecular weight of 259.76 g/mol. Its IUPAC name is (Z)-3-(5-chlorothiophen-2-yl)-2-(4-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(5-chlorothiophen-2-yl)-2-(4-methylphenyl)prop-2-enenitrile
PubChem CID954957
Molecular FormulaC14H10ClNS
Molecular Weight259.76 g/mol
Exact Mass259.02
IUPAC Name(Z)-3-(5-chlorothiophen-2-yl)-2-(4-methylphenyl)prop-2-enenitrile
SMILESCc1ccc(/C(C#N)=C/c2ccc(Cl)s2)cc1
InChIInChI=1S/C14H10ClNS/c1-10-2-4-11(5-3-10)12(9-16)8-13-6-7-14(15)17-13/h2-8H,1H3/b12-8+
InChIKeyMWQBJFXWVVCSKS-XYOKQWHBSA-N
XLogP4.77
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 54.77
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)-3-(5-chlorothiophen-2-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 977770
(E)-2-(4-chlorophenyl)-3-[4-(4-methylphenyl)sulfanylphenyl]prop-2-enenitrile
CID 126249436
4-[(Z)-2-(5-bromothiophen-2-yl)-1-cyanoethenyl]benzoic acid
CID 2243011
2-[4-[1-cyano-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile
CID 154730336
4-[(E)-2-(5-bromothiophen-2-yl)-1-cyanoethenyl]benzoate
CID 2243006
(Z)-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374727
(Z)-3-cyclohexa-1,5-dien-1-yl-2-(4-methylphenyl)prop-2-enenitrile
CID 145403765
2-[4-[1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]-3-(4-methylphenyl)prop-2-enenitrile
CID 74007189
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374799
(E)-2-(4-methylphenyl)-3-(1-phenylpyrrol-2-yl)prop-2-enenitrile
CID 21375345
(E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]prop-2-enamide
CID 27518680
(E)-3-(2-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374748

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-chlorothiophen-2-yl)-2-(4-methylphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(5-chlorothiophen-2-yl)-2-(4-methylphenyl)prop-2-enenitrile (CID 954957) is (Z)-3-(5-chlorothiophen-2-yl)-2-(4-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(5-chlorothiophen-2-yl)-2-(4-methylphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(5-chlorothiophen-2-yl)-2-(4-methylphenyl)prop-2-enenitrile is Cc1ccc(/C(C#N)=C/c2ccc(Cl)s2)cc1.
What is the InChIKey of (Z)-3-(5-chlorothiophen-2-yl)-2-(4-methylphenyl)prop-2-enenitrile?
The InChIKey is MWQBJFXWVVCSKS-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H10ClNS/c1-10-2-4-11(5-3-10)12(9-16)8-13-6-7-14(15)17-13/h2-8H,1H3/b12-8+.
What are the key properties of (Z)-3-(5-chlorothiophen-2-yl)-2-(4-methylphenyl)prop-2-enenitrile?
(Z)-3-(5-chlorothiophen-2-yl)-2-(4-methylphenyl)prop-2-enenitrile has a molecular weight of 259.76 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-chlorothiophen-2-yl)-2-(4-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 954957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).