(E)-3-chloro-3-(2-iodo-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile

C14H9ClINS — CID 114029376

IUPAC(E)-3-chloro-3-(2-iodo-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile
SMILESCc1cccc(/C(Cl)=C(/C#N)c2cccs2)c1I
InChIInChI=1S/C14H9ClINS/c1-9-4-2-5-10(14(9)16)13(15)11(8-17)12-6-3-7-18-12/h2-7H,1H3/b13-11+
InChIKeyZVAHMZMMDQVKFI-ACCUITESSA-N
MW385.66 g/mol
LogP5.29
Rot. Bonds2

About (E)-3-chloro-3-(2-iodo-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile

(E)-3-chloro-3-(2-iodo-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile (PubChem CID 114029376) has the molecular formula C14H9ClINS and a molecular weight of 385.66 g/mol. Its IUPAC name is (E)-3-chloro-3-(2-iodo-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-chloro-3-(2-iodo-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile
PubChem CID114029376
Molecular FormulaC14H9ClINS
Molecular Weight385.66 g/mol
Exact Mass384.92
IUPAC Name(E)-3-chloro-3-(2-iodo-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile
SMILESCc1cccc(/C(Cl)=C(/C#N)c2cccs2)c1I
InChIInChI=1S/C14H9ClINS/c1-9-4-2-5-10(14(9)16)13(15)11(8-17)12-6-3-7-18-12/h2-7H,1H3/b13-11+
InChIKeyZVAHMZMMDQVKFI-ACCUITESSA-N
XLogP5.29
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.66
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-3-(3-iodophenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 76945286
3-chloro-3-(2-methyl-6-nitrophenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 76945274
(E)-3-chloro-3-(4-chloro-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 113397221
(E)-3-chloro-3-(4-fluoro-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 55162860
3-(1-benzothiophen-3-yl)-3-chloro-2-thiophen-2-ylprop-2-enenitrile
CID 76945332
3-chloro-3-pyridin-4-yl-2-thiophen-2-ylprop-2-enenitrile
CID 76945308
3-methyl-2-thiophen-2-ylbut-2-enenitrile
CID 82074725
3-chloro-3-(3-ethylthiophen-2-yl)-2-thiophen-2-ylprop-2-enenitrile
CID 79975866
3-chloro-2-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 76945241
3,3-bis(methylsulfanyl)-2-thiophen-2-ylprop-2-enenitrile
CID 2781085
(Z)-3-amino-3-(2-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 113365255
(E)-3-chloro-2-pyridin-3-yl-3-thiophen-2-ylprop-2-enenitrile
CID 80523230

Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-3-(2-iodo-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile?
The IUPAC name of (E)-3-chloro-3-(2-iodo-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile (CID 114029376) is (E)-3-chloro-3-(2-iodo-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile.
What is the SMILES notation for (E)-3-chloro-3-(2-iodo-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile?
The canonical SMILES for (E)-3-chloro-3-(2-iodo-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile is Cc1cccc(/C(Cl)=C(/C#N)c2cccs2)c1I.
What is the InChIKey of (E)-3-chloro-3-(2-iodo-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile?
The InChIKey is ZVAHMZMMDQVKFI-ACCUITESSA-N. The full InChI is InChI=1S/C14H9ClINS/c1-9-4-2-5-10(14(9)16)13(15)11(8-17)12-6-3-7-18-12/h2-7H,1H3/b13-11+.
What are the key properties of (E)-3-chloro-3-(2-iodo-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile?
(E)-3-chloro-3-(2-iodo-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile has a molecular weight of 385.66 g/mol, XLogP of 5.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-3-(2-iodo-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile is sourced from PubChem (CID 114029376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).