2-[4-(4-cyanophenyl)sulfanyl-3-iodophenyl]acetic acid

C15H10INO2S — CID 91878399

IUPAC2-[4-(4-cyanophenyl)sulfanyl-3-iodophenyl]acetic acid
SMILESN#Cc1ccc(Sc2ccc(CC(=O)O)cc2I)cc1
InChIInChI=1S/C15H10INO2S/c16-13-7-11(8-15(18)19)3-6-14(13)20-12-4-1-10(9-17)2-5-12/h1-7H,8H2,(H,18,19)
InChIKeyWQYYMVGSKIBITQ-UHFFFAOYSA-N
MW395.22 g/mol
LogP3.94
Rot. Bonds4

About 2-[4-(4-cyanophenyl)sulfanyl-3-iodophenyl]acetic acid

2-[4-(4-cyanophenyl)sulfanyl-3-iodophenyl]acetic acid (PubChem CID 91878399) has the molecular formula C15H10INO2S and a molecular weight of 395.22 g/mol. Its IUPAC name is 2-[4-(4-cyanophenyl)sulfanyl-3-iodophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-cyanophenyl)sulfanyl-3-iodophenyl]acetic acid
PubChem CID91878399
Molecular FormulaC15H10INO2S
Molecular Weight395.22 g/mol
Exact Mass394.95
IUPAC Name2-[4-(4-cyanophenyl)sulfanyl-3-iodophenyl]acetic acid
SMILESN#Cc1ccc(Sc2ccc(CC(=O)O)cc2I)cc1
InChIInChI=1S/C15H10INO2S/c16-13-7-11(8-15(18)19)3-6-14(13)20-12-4-1-10(9-17)2-5-12/h1-7H,8H2,(H,18,19)
InChIKeyWQYYMVGSKIBITQ-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

2-[4-(4-cyano-2-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91878415
2-[4-(2-iodo-4-nitrophenyl)sulfanylphenyl]acetic acid
CID 66092847
4-[4-(carboxymethyl)-2-cyanophenyl]sulfanylbenzoic acid
CID 91878665
2-[5-cyano-2-(4-hydroxyphenyl)sulfanylphenyl]acetic acid
CID 91879606
2-[4-(4-cyano-3-iodophenyl)sulfanylphenyl]acetic acid
CID 91878424
2-[2-(4-aminophenyl)sulfanyl-5-cyanophenyl]acetic acid
CID 91878314
2-(4-cyanophenyl)sulfanyl-5-iodobenzoic acid
CID 91877821
2-[4-(4-ethoxycarbonyl-2-iodophenyl)sulfanylphenyl]acetic acid
CID 91879277
2-[4-(3-fluoro-4-iodophenyl)sulfanylphenyl]acetic acid
CID 91878000
5-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid
CID 91878004
3-cyano-4-(4-cyanophenyl)sulfanylbenzoic acid
CID 91878249
2-[4-(4-chlorophenyl)sulfanyl-3-methylphenyl]acetic acid
CID 91876934

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyanophenyl)sulfanyl-3-iodophenyl]acetic acid?
The IUPAC name of 2-[4-(4-cyanophenyl)sulfanyl-3-iodophenyl]acetic acid (CID 91878399) is 2-[4-(4-cyanophenyl)sulfanyl-3-iodophenyl]acetic acid.
What is the SMILES notation for 2-[4-(4-cyanophenyl)sulfanyl-3-iodophenyl]acetic acid?
The canonical SMILES for 2-[4-(4-cyanophenyl)sulfanyl-3-iodophenyl]acetic acid is N#Cc1ccc(Sc2ccc(CC(=O)O)cc2I)cc1.
What is the InChIKey of 2-[4-(4-cyanophenyl)sulfanyl-3-iodophenyl]acetic acid?
The InChIKey is WQYYMVGSKIBITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10INO2S/c16-13-7-11(8-15(18)19)3-6-14(13)20-12-4-1-10(9-17)2-5-12/h1-7H,8H2,(H,18,19).
What are the key properties of 2-[4-(4-cyanophenyl)sulfanyl-3-iodophenyl]acetic acid?
2-[4-(4-cyanophenyl)sulfanyl-3-iodophenyl]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-cyanophenyl)sulfanyl-3-iodophenyl]acetic acid is sourced from PubChem (CID 91878399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).