2-cyano-5-(4-iodophenyl)sulfanylbenzoic acid

C14H8INO2S — CID 91877792

IUPAC2-cyano-5-(4-iodophenyl)sulfanylbenzoic acid
SMILESN#Cc1ccc(Sc2ccc(I)cc2)cc1C(=O)O
InChIInChI=1S/C14H8INO2S/c15-10-2-5-11(6-3-10)19-12-4-1-9(8-16)13(7-12)14(17)18/h1-7H,(H,17,18)
InChIKeyRPHIILKVLQKOKD-UHFFFAOYSA-N
MW381.19 g/mol
LogP4.01
Rot. Bonds3

About 2-cyano-5-(4-iodophenyl)sulfanylbenzoic acid

2-cyano-5-(4-iodophenyl)sulfanylbenzoic acid (PubChem CID 91877792) has the molecular formula C14H8INO2S and a molecular weight of 381.19 g/mol. Its IUPAC name is 2-cyano-5-(4-iodophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-cyano-5-(4-iodophenyl)sulfanylbenzoic acid
PubChem CID91877792
Molecular FormulaC14H8INO2S
Molecular Weight381.19 g/mol
Exact Mass380.93
IUPAC Name2-cyano-5-(4-iodophenyl)sulfanylbenzoic acid
SMILESN#Cc1ccc(Sc2ccc(I)cc2)cc1C(=O)O
InChIInChI=1S/C14H8INO2S/c15-10-2-5-11(6-3-10)19-12-4-1-9(8-16)13(7-12)14(17)18/h1-7H,(H,17,18)
InChIKeyRPHIILKVLQKOKD-UHFFFAOYSA-N
XLogP4.01
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.19
LogP ≤ 54.01
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-amino-5-(4-iodophenyl)sulfanylbenzoic acid
CID 91879941
4-(4-cyanophenyl)sulfanylphthalic acid
CID 91878236
2-amino-4-(4-iodophenyl)sulfanylbenzoic acid
CID 91877851
4-(4-chlorophenyl)sulfanyl-2-cyanobenzoic acid
CID 91876810
4-(2-cyano-4-iodophenyl)sulfanylbenzoic acid
CID 91877878
2-(4-cyanophenyl)sulfanyl-5-iodobenzoic acid
CID 91877821
2-[4-(4-cyano-3-iodophenyl)sulfanylphenyl]acetic acid
CID 91878424
2-cyano-5-methylbenzoic acid
CID 66570727
5-(4-cyanophenyl)sulfanyl-2-ethylbenzoic acid
CID 91878497
4-(4-iodophenyl)sulfanylbenzonitrile
CID 91877786
2-[5-(4-chlorophenyl)sulfanyl-2-cyanophenyl]acetic acid
CID 91876764
4-(3,4-dicarboxyphenyl)sulfanylphthalic acid;molecular hydrogen
CID 175195962

Frequently Asked Questions

What is the IUPAC name of 2-cyano-5-(4-iodophenyl)sulfanylbenzoic acid?
The IUPAC name of 2-cyano-5-(4-iodophenyl)sulfanylbenzoic acid (CID 91877792) is 2-cyano-5-(4-iodophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-cyano-5-(4-iodophenyl)sulfanylbenzoic acid?
The canonical SMILES for 2-cyano-5-(4-iodophenyl)sulfanylbenzoic acid is N#Cc1ccc(Sc2ccc(I)cc2)cc1C(=O)O.
What is the InChIKey of 2-cyano-5-(4-iodophenyl)sulfanylbenzoic acid?
The InChIKey is RPHIILKVLQKOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8INO2S/c15-10-2-5-11(6-3-10)19-12-4-1-9(8-16)13(7-12)14(17)18/h1-7H,(H,17,18).
What are the key properties of 2-cyano-5-(4-iodophenyl)sulfanylbenzoic acid?
2-cyano-5-(4-iodophenyl)sulfanylbenzoic acid has a molecular weight of 381.19 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-5-(4-iodophenyl)sulfanylbenzoic acid is sourced from PubChem (CID 91877792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).