2-[4-(5-iodopyrimidin-4-yl)sulfanylphenyl]acetic acid

C12H9IN2O2S — CID 66340086

IUPAC2-[4-(5-iodopyrimidin-4-yl)sulfanylphenyl]acetic acid
SMILESO=C(O)Cc1ccc(Sc2ncncc2I)cc1
InChIInChI=1S/C12H9IN2O2S/c13-10-6-14-7-15-12(10)18-9-3-1-8(2-4-9)5-11(16)17/h1-4,6-7H,5H2,(H,16,17)
InChIKeyRPQNEQCLSXWOBO-UHFFFAOYSA-N
MW372.19 g/mol
LogP2.86
Rot. Bonds4

About 2-[4-(5-iodopyrimidin-4-yl)sulfanylphenyl]acetic acid

2-[4-(5-iodopyrimidin-4-yl)sulfanylphenyl]acetic acid (PubChem CID 66340086) has the molecular formula C12H9IN2O2S and a molecular weight of 372.19 g/mol. Its IUPAC name is 2-[4-(5-iodopyrimidin-4-yl)sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(5-iodopyrimidin-4-yl)sulfanylphenyl]acetic acid
PubChem CID66340086
Molecular FormulaC12H9IN2O2S
Molecular Weight372.19 g/mol
Exact Mass371.94
IUPAC Name2-[4-(5-iodopyrimidin-4-yl)sulfanylphenyl]acetic acid
SMILESO=C(O)Cc1ccc(Sc2ncncc2I)cc1
InChIInChI=1S/C12H9IN2O2S/c13-10-6-14-7-15-12(10)18-9-3-1-8(2-4-9)5-11(16)17/h1-4,6-7H,5H2,(H,16,17)
InChIKeyRPQNEQCLSXWOBO-UHFFFAOYSA-N
XLogP2.86
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.19
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid
CID 91878004
2-[4-(3-fluoro-4-iodophenyl)sulfanylphenyl]acetic acid
CID 91878000
4-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid
CID 91878695
2-[4-(4-ethylphenyl)sulfanylphenyl]acetic acid
CID 91879301
2-[4-(5-chloro-2-methoxypyrimidin-4-yl)sulfanylphenyl]acetic acid
CID 80759135
2-[4-(6-propan-2-ylpyrimidin-4-yl)sulfanylphenyl]acetic acid
CID 64927194
4-bromo-2-(5-iodopyrimidin-4-yl)sulfanylbenzoic acid
CID 115382258
2-(4-quinoxalin-2-ylsulfanylphenyl)acetic acid
CID 64928769
2-[4-(4-cyano-3-iodophenyl)sulfanylphenyl]acetic acid
CID 91878424
2-[4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]phenyl]acetic acid
CID 114574057
2-[4-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]phenyl]acetic acid
CID 114786375
2-(5-iodopyrimidin-4-yl)sulfanyl-2-methylpropanoic acid
CID 81230471

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-iodopyrimidin-4-yl)sulfanylphenyl]acetic acid?
The IUPAC name of 2-[4-(5-iodopyrimidin-4-yl)sulfanylphenyl]acetic acid (CID 66340086) is 2-[4-(5-iodopyrimidin-4-yl)sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[4-(5-iodopyrimidin-4-yl)sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[4-(5-iodopyrimidin-4-yl)sulfanylphenyl]acetic acid is O=C(O)Cc1ccc(Sc2ncncc2I)cc1.
What is the InChIKey of 2-[4-(5-iodopyrimidin-4-yl)sulfanylphenyl]acetic acid?
The InChIKey is RPQNEQCLSXWOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9IN2O2S/c13-10-6-14-7-15-12(10)18-9-3-1-8(2-4-9)5-11(16)17/h1-4,6-7H,5H2,(H,16,17).
What are the key properties of 2-[4-(5-iodopyrimidin-4-yl)sulfanylphenyl]acetic acid?
2-[4-(5-iodopyrimidin-4-yl)sulfanylphenyl]acetic acid has a molecular weight of 372.19 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-iodopyrimidin-4-yl)sulfanylphenyl]acetic acid is sourced from PubChem (CID 66340086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).