5-ethyl-2-(4-iodophenyl)sulfanylbenzonitrile

C15H12INS — CID 91878144

IUPAC5-ethyl-2-(4-iodophenyl)sulfanylbenzonitrile
SMILESCCc1ccc(Sc2ccc(I)cc2)c(C#N)c1
InChIInChI=1S/C15H12INS/c1-2-11-3-8-15(12(9-11)10-17)18-14-6-4-13(16)5-7-14/h3-9H,2H2,1H3
InChIKeyZCQCQTRJPJEDHE-UHFFFAOYSA-N
MW365.24 g/mol
LogP4.88
Rot. Bonds3

About 5-ethyl-2-(4-iodophenyl)sulfanylbenzonitrile

5-ethyl-2-(4-iodophenyl)sulfanylbenzonitrile (PubChem CID 91878144) has the molecular formula C15H12INS and a molecular weight of 365.24 g/mol. Its IUPAC name is 5-ethyl-2-(4-iodophenyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name5-ethyl-2-(4-iodophenyl)sulfanylbenzonitrile
PubChem CID91878144
Molecular FormulaC15H12INS
Molecular Weight365.24 g/mol
Exact Mass364.97
IUPAC Name5-ethyl-2-(4-iodophenyl)sulfanylbenzonitrile
SMILESCCc1ccc(Sc2ccc(I)cc2)c(C#N)c1
InChIInChI=1S/C15H12INS/c1-2-11-3-8-15(12(9-11)10-17)18-14-6-4-13(16)5-7-14/h3-9H,2H2,1H3
InChIKeyZCQCQTRJPJEDHE-UHFFFAOYSA-N
XLogP4.88
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.24
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-2-(4-iodophenyl)sulfanylaniline
CID 91878146
4-ethyl-1-(4-iodophenyl)sulfanyl-2-methoxybenzene
CID 91878147
methyl 3-cyano-4-(4-ethylphenyl)sulfanylbenzoate
CID 91879425
4-(4-ethylphenyl)sulfanyl-2-iodobenzonitrile
CID 91878542
4-(2-cyano-4-iodophenyl)sulfanylbenzoic acid
CID 91877878
5-(aminomethyl)-2-phenylsulfanylbenzonitrile
CID 114063913
2-benzylsulfanyl-5-ethylbenzonitrile
CID 141402612
4-[4-(carboxymethyl)-2-cyanophenyl]sulfanylbenzoic acid
CID 91878665
5-amino-2-(4-methylphenyl)sulfanylbenzonitrile
CID 2767428
4-(4-ethylphenyl)sulfanyl-3-iodoaniline
CID 91880194
4-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile
CID 91878548
5-chloro-2-(4-propan-2-ylphenyl)sulfanylbenzonitrile
CID 63537773

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(4-iodophenyl)sulfanylbenzonitrile?
The IUPAC name of 5-ethyl-2-(4-iodophenyl)sulfanylbenzonitrile (CID 91878144) is 5-ethyl-2-(4-iodophenyl)sulfanylbenzonitrile.
What is the SMILES notation for 5-ethyl-2-(4-iodophenyl)sulfanylbenzonitrile?
The canonical SMILES for 5-ethyl-2-(4-iodophenyl)sulfanylbenzonitrile is CCc1ccc(Sc2ccc(I)cc2)c(C#N)c1.
What is the InChIKey of 5-ethyl-2-(4-iodophenyl)sulfanylbenzonitrile?
The InChIKey is ZCQCQTRJPJEDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12INS/c1-2-11-3-8-15(12(9-11)10-17)18-14-6-4-13(16)5-7-14/h3-9H,2H2,1H3.
What are the key properties of 5-ethyl-2-(4-iodophenyl)sulfanylbenzonitrile?
5-ethyl-2-(4-iodophenyl)sulfanylbenzonitrile has a molecular weight of 365.24 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(4-iodophenyl)sulfanylbenzonitrile is sourced from PubChem (CID 91878144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).