3-[(4-iodophenyl)methylsulfanyl]benzoic acid

C14H11IO2S — CID 65498974

IUPAC3-[(4-iodophenyl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1cccc(SCc2ccc(I)cc2)c1
InChIInChI=1S/C14H11IO2S/c15-12-6-4-10(5-7-12)9-18-13-3-1-2-11(8-13)14(16)17/h1-8H,9H2,(H,16,17)
InChIKeyGZKVKTVUOCWUHR-UHFFFAOYSA-N
MW370.21 g/mol
LogP4.28
Rot. Bonds4

About 3-[(4-iodophenyl)methylsulfanyl]benzoic acid

3-[(4-iodophenyl)methylsulfanyl]benzoic acid (PubChem CID 65498974) has the molecular formula C14H11IO2S and a molecular weight of 370.21 g/mol. Its IUPAC name is 3-[(4-iodophenyl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-iodophenyl)methylsulfanyl]benzoic acid
PubChem CID65498974
Molecular FormulaC14H11IO2S
Molecular Weight370.21 g/mol
Exact Mass369.95
IUPAC Name3-[(4-iodophenyl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1cccc(SCc2ccc(I)cc2)c1
InChIInChI=1S/C14H11IO2S/c15-12-6-4-10(5-7-12)9-18-13-3-1-2-11(8-13)14(16)17/h1-8H,9H2,(H,16,17)
InChIKeyGZKVKTVUOCWUHR-UHFFFAOYSA-N
XLogP4.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.21
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,5-difluorophenyl)methylsulfanyl]benzoic acid
CID 105402276
3-[(3-hydroperoxyphenyl)methylsulfanyl]benzoic acid
CID 142913600
3-(2-methylpropylsulfanyl)benzoic acid
CID 22487103
3-(3-methylbut-3-enylsulfanyl)benzoic acid
CID 114471347
methyl 3-[(4-methylsulfanylphenyl)methylsulfanyl]benzoate
CID 121005395
1-iodo-3-[(4-prop-1-en-2-ylphenyl)methylsulfanyl]benzene
CID 139659074
3-[(1-methylpyrazol-3-yl)methylsulfanyl]benzoic acid
CID 82866066
phenyl 2-(3-benzylsulfanylphenyl)prop-2-enoate
CID 67087303
3-[(5-chloropyrazin-2-yl)methylsulfanyl]benzoic acid
CID 103053968
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
benzene-1,3-dicarboxylic acid;4-iodobenzamide
CID 175089771
phenyl-[4-[4-(phenylsulfanylmethyl)benzoyl]piperazin-1-yl]methanone
CID 112792143

Frequently Asked Questions

What is the IUPAC name of 3-[(4-iodophenyl)methylsulfanyl]benzoic acid?
The IUPAC name of 3-[(4-iodophenyl)methylsulfanyl]benzoic acid (CID 65498974) is 3-[(4-iodophenyl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 3-[(4-iodophenyl)methylsulfanyl]benzoic acid?
The canonical SMILES for 3-[(4-iodophenyl)methylsulfanyl]benzoic acid is O=C(O)c1cccc(SCc2ccc(I)cc2)c1.
What is the InChIKey of 3-[(4-iodophenyl)methylsulfanyl]benzoic acid?
The InChIKey is GZKVKTVUOCWUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11IO2S/c15-12-6-4-10(5-7-12)9-18-13-3-1-2-11(8-13)14(16)17/h1-8H,9H2,(H,16,17).
What are the key properties of 3-[(4-iodophenyl)methylsulfanyl]benzoic acid?
3-[(4-iodophenyl)methylsulfanyl]benzoic acid has a molecular weight of 370.21 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-iodophenyl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 65498974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).