(2R)-3-(4-iodophenyl)-2-phenylsulfanylpropanoic acid

C15H13IO2S — CID 100536004

IUPAC(2R)-3-(4-iodophenyl)-2-phenylsulfanylpropanoic acid
SMILESO=C(O)[C@@H](Cc1ccc(I)cc1)Sc1ccccc1
InChIInChI=1S/C15H13IO2S/c16-12-8-6-11(7-9-12)10-14(15(17)18)19-13-4-2-1-3-5-13/h1-9,14H,10H2,(H,17,18)/t14-/m1/s1
InChIKeyNHKGQWPQFWSMGX-CQSZACIVSA-N
MW384.24 g/mol
LogP4.08
Rot. Bonds5

About (2R)-3-(4-iodophenyl)-2-phenylsulfanylpropanoic acid

(2R)-3-(4-iodophenyl)-2-phenylsulfanylpropanoic acid (PubChem CID 100536004) has the molecular formula C15H13IO2S and a molecular weight of 384.24 g/mol. Its IUPAC name is (2R)-3-(4-iodophenyl)-2-phenylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-(4-iodophenyl)-2-phenylsulfanylpropanoic acid
PubChem CID100536004
Molecular FormulaC15H13IO2S
Molecular Weight384.24 g/mol
Exact Mass383.97
IUPAC Name(2R)-3-(4-iodophenyl)-2-phenylsulfanylpropanoic acid
SMILESO=C(O)[C@@H](Cc1ccc(I)cc1)Sc1ccccc1
InChIInChI=1S/C15H13IO2S/c16-12-8-6-11(7-9-12)10-14(15(17)18)19-13-4-2-1-3-5-13/h1-9,14H,10H2,(H,17,18)/t14-/m1/s1
InChIKeyNHKGQWPQFWSMGX-CQSZACIVSA-N
XLogP4.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.24
LogP ≤ 54.08
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

(2R)-3-(4-iodophenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 100536034
(2R)-3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid
CID 100530594
3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid
CID 133245239
3-phenyl-2-pyridin-4-ylsulfanylpropanoic acid
CID 60794909
3-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
CID 133245393
3-phenyl-2-phenylsulfanylpropanoate
CID 57371558
2-benzyl-3-[(4-iodophenyl)methyl]butanedioic acid
CID 21364662
(2S)-3-(3-chlorophenyl)-2-phenylsulfanylpropanoic acid
CID 100534047
(2S)-3-(3-methylphenyl)-2-phenylsulfanylpropanoic acid
CID 100525281
(2S)-3-(3-chloro-4-methylphenyl)-2-phenylsulfanylpropanoic acid
CID 100538531
2-phenylsulfanyl-3-[4-[2-(4-phenylsulfanylphenyl)ethoxy]phenyl]propanoic acid
CID 70031381
2-(4-chlorophenyl)sulfanyl-3-(4-phenoxyphenyl)propanoic acid
CID 133241111

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-iodophenyl)-2-phenylsulfanylpropanoic acid?
The IUPAC name of (2R)-3-(4-iodophenyl)-2-phenylsulfanylpropanoic acid (CID 100536004) is (2R)-3-(4-iodophenyl)-2-phenylsulfanylpropanoic acid.
What is the SMILES notation for (2R)-3-(4-iodophenyl)-2-phenylsulfanylpropanoic acid?
The canonical SMILES for (2R)-3-(4-iodophenyl)-2-phenylsulfanylpropanoic acid is O=C(O)[C@@H](Cc1ccc(I)cc1)Sc1ccccc1.
What is the InChIKey of (2R)-3-(4-iodophenyl)-2-phenylsulfanylpropanoic acid?
The InChIKey is NHKGQWPQFWSMGX-CQSZACIVSA-N. The full InChI is InChI=1S/C15H13IO2S/c16-12-8-6-11(7-9-12)10-14(15(17)18)19-13-4-2-1-3-5-13/h1-9,14H,10H2,(H,17,18)/t14-/m1/s1.
What are the key properties of (2R)-3-(4-iodophenyl)-2-phenylsulfanylpropanoic acid?
(2R)-3-(4-iodophenyl)-2-phenylsulfanylpropanoic acid has a molecular weight of 384.24 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-iodophenyl)-2-phenylsulfanylpropanoic acid is sourced from PubChem (CID 100536004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).