4-(4-ethylphenyl)sulfanyl-2-iodobenzonitrile

C15H12INS — CID 91878542

IUPAC4-(4-ethylphenyl)sulfanyl-2-iodobenzonitrile
SMILESCCc1ccc(Sc2ccc(C#N)c(I)c2)cc1
InChIInChI=1S/C15H12INS/c1-2-11-3-6-13(7-4-11)18-14-8-5-12(10-17)15(16)9-14/h3-9H,2H2,1H3
InChIKeySAECCBKECXAALH-UHFFFAOYSA-N
MW365.24 g/mol
LogP4.88
Rot. Bonds3

About 4-(4-ethylphenyl)sulfanyl-2-iodobenzonitrile

4-(4-ethylphenyl)sulfanyl-2-iodobenzonitrile (PubChem CID 91878542) has the molecular formula C15H12INS and a molecular weight of 365.24 g/mol. Its IUPAC name is 4-(4-ethylphenyl)sulfanyl-2-iodobenzonitrile.

Molecular Properties

Compound Name4-(4-ethylphenyl)sulfanyl-2-iodobenzonitrile
PubChem CID91878542
Molecular FormulaC15H12INS
Molecular Weight365.24 g/mol
Exact Mass364.97
IUPAC Name4-(4-ethylphenyl)sulfanyl-2-iodobenzonitrile
SMILESCCc1ccc(Sc2ccc(C#N)c(I)c2)cc1
InChIInChI=1S/C15H12INS/c1-2-11-3-6-13(7-4-11)18-14-8-5-12(10-17)15(16)9-14/h3-9H,2H2,1H3
InChIKeySAECCBKECXAALH-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

2-[4-(4-cyano-3-iodophenyl)sulfanylphenyl]acetic acid
CID 91878424
4-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile
CID 91878548
4-(4-ethylphenyl)sulfanyl-2-iodo-1-methoxybenzene
CID 91879120
5-ethyl-2-(4-iodophenyl)sulfanylbenzonitrile
CID 91878144
4-[4-[[4-(3,4-dicyanophenyl)sulfanylphenyl]methyl]phenyl]sulfanylbenzene-1,2-dicarbonitrile
CID 26723151
ethyl 5-(4-ethylphenyl)sulfanyl-2-iodobenzoate
CID 91878180
1,2-dibromo-4-(4-ethylphenyl)sulfanylbenzene
CID 91877723
4-(4-ethylphenyl)sulfanylbenzene-1,2-diamine
CID 91880178
methyl 3-cyano-4-(4-ethylphenyl)sulfanylbenzoate
CID 91879425
1-ethyl-2-iodo-4-(4-nitrophenyl)sulfanylbenzene
CID 91879907
2-iodo-4-methylbenzonitrile
CID 23395165
4-(4-ethylphenyl)sulfanyl-3-iodoaniline
CID 91880194

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenyl)sulfanyl-2-iodobenzonitrile?
The IUPAC name of 4-(4-ethylphenyl)sulfanyl-2-iodobenzonitrile (CID 91878542) is 4-(4-ethylphenyl)sulfanyl-2-iodobenzonitrile.
What is the SMILES notation for 4-(4-ethylphenyl)sulfanyl-2-iodobenzonitrile?
The canonical SMILES for 4-(4-ethylphenyl)sulfanyl-2-iodobenzonitrile is CCc1ccc(Sc2ccc(C#N)c(I)c2)cc1.
What is the InChIKey of 4-(4-ethylphenyl)sulfanyl-2-iodobenzonitrile?
The InChIKey is SAECCBKECXAALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12INS/c1-2-11-3-6-13(7-4-11)18-14-8-5-12(10-17)15(16)9-14/h3-9H,2H2,1H3.
What are the key properties of 4-(4-ethylphenyl)sulfanyl-2-iodobenzonitrile?
4-(4-ethylphenyl)sulfanyl-2-iodobenzonitrile 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 4-(4-ethylphenyl)sulfanyl-2-iodobenzonitrile is sourced from PubChem (CID 91878542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).