2-[4-(4-cyano-3-iodophenyl)sulfanylphenyl]acetic acid

C15H10INO2S — CID 91878424

IUPAC2-[4-(4-cyano-3-iodophenyl)sulfanylphenyl]acetic acid
SMILESN#Cc1ccc(Sc2ccc(CC(=O)O)cc2)cc1I
InChIInChI=1S/C15H10INO2S/c16-14-8-13(6-3-11(14)9-17)20-12-4-1-10(2-5-12)7-15(18)19/h1-6,8H,7H2,(H,18,19)
InChIKeyHALBPBMNJXRTPZ-UHFFFAOYSA-N
MW395.22 g/mol
LogP3.94
Rot. Bonds4

About 2-[4-(4-cyano-3-iodophenyl)sulfanylphenyl]acetic acid

2-[4-(4-cyano-3-iodophenyl)sulfanylphenyl]acetic acid (PubChem CID 91878424) has the molecular formula C15H10INO2S and a molecular weight of 395.22 g/mol. Its IUPAC name is 2-[4-(4-cyano-3-iodophenyl)sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-cyano-3-iodophenyl)sulfanylphenyl]acetic acid
PubChem CID91878424
Molecular FormulaC15H10INO2S
Molecular Weight395.22 g/mol
Exact Mass394.95
IUPAC Name2-[4-(4-cyano-3-iodophenyl)sulfanylphenyl]acetic acid
SMILESN#Cc1ccc(Sc2ccc(CC(=O)O)cc2)cc1I
InChIInChI=1S/C15H10INO2S/c16-14-8-13(6-3-11(14)9-17)20-12-4-1-10(2-5-12)7-15(18)19/h1-6,8H,7H2,(H,18,19)
InChIKeyHALBPBMNJXRTPZ-UHFFFAOYSA-N
XLogP3.94
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.22
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-ethylphenyl)sulfanyl-2-iodobenzonitrile
CID 91878542
4-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid
CID 91878695
2-[4-(3-fluoro-4-iodophenyl)sulfanylphenyl]acetic acid
CID 91878000
5-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid
CID 91878004
2-[5-(4-chlorophenyl)sulfanyl-2-cyanophenyl]acetic acid
CID 91876764
2-[4-(4-cyanophenyl)sulfanyl-3-iodophenyl]acetic acid
CID 91878399
4-[4-(carboxymethyl)-2-cyanophenyl]sulfanylbenzoic acid
CID 91878665
2-cyano-5-(4-iodophenyl)sulfanylbenzoic acid
CID 91877792
2-[4-(2-iodo-4-nitrophenyl)sulfanylphenyl]acetic acid
CID 66092847
2-[4-(4-ethylphenyl)sulfanylphenyl]acetic acid
CID 91879301
2-[4-(3-amino-4-ethylphenyl)sulfanylphenyl]acetic acid
CID 91879347
4-[4-[[4-(3,4-dicyanophenyl)sulfanylphenyl]methyl]phenyl]sulfanylbenzene-1,2-dicarbonitrile
CID 26723151

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyano-3-iodophenyl)sulfanylphenyl]acetic acid?
The IUPAC name of 2-[4-(4-cyano-3-iodophenyl)sulfanylphenyl]acetic acid (CID 91878424) is 2-[4-(4-cyano-3-iodophenyl)sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[4-(4-cyano-3-iodophenyl)sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[4-(4-cyano-3-iodophenyl)sulfanylphenyl]acetic acid is N#Cc1ccc(Sc2ccc(CC(=O)O)cc2)cc1I.
What is the InChIKey of 2-[4-(4-cyano-3-iodophenyl)sulfanylphenyl]acetic acid?
The InChIKey is HALBPBMNJXRTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10INO2S/c16-14-8-13(6-3-11(14)9-17)20-12-4-1-10(2-5-12)7-15(18)19/h1-6,8H,7H2,(H,18,19).
What are the key properties of 2-[4-(4-cyano-3-iodophenyl)sulfanylphenyl]acetic acid?
2-[4-(4-cyano-3-iodophenyl)sulfanylphenyl]acetic acid has a molecular weight of 395.22 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyano-3-iodophenyl)sulfanylphenyl]acetic acid is sourced from PubChem (CID 91878424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).