(2R)-3-(4-iodophenyl)-2-(4-methylphenyl)sulfanylpropanoic acid

C16H15IO2S — CID 100536034

IUPAC(2R)-3-(4-iodophenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
SMILESCc1ccc(S[C@H](Cc2ccc(I)cc2)C(=O)O)cc1
InChIInChI=1S/C16H15IO2S/c1-11-2-8-14(9-3-11)20-15(16(18)19)10-12-4-6-13(17)7-5-12/h2-9,15H,10H2,1H3,(H,18,19)/t15-/m1/s1
InChIKeyBUQNENDCAKMVNE-OAHLLOKOSA-N
MW398.27 g/mol
LogP4.39
Rot. Bonds5

About (2R)-3-(4-iodophenyl)-2-(4-methylphenyl)sulfanylpropanoic acid

(2R)-3-(4-iodophenyl)-2-(4-methylphenyl)sulfanylpropanoic acid (PubChem CID 100536034) has the molecular formula C16H15IO2S and a molecular weight of 398.27 g/mol. Its IUPAC name is (2R)-3-(4-iodophenyl)-2-(4-methylphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-(4-iodophenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
PubChem CID100536034
Molecular FormulaC16H15IO2S
Molecular Weight398.27 g/mol
Exact Mass397.98
IUPAC Name(2R)-3-(4-iodophenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
SMILESCc1ccc(S[C@H](Cc2ccc(I)cc2)C(=O)O)cc1
InChIInChI=1S/C16H15IO2S/c1-11-2-8-14(9-3-11)20-15(16(18)19)10-12-4-6-13(17)7-5-12/h2-9,15H,10H2,1H3,(H,18,19)/t15-/m1/s1
InChIKeyBUQNENDCAKMVNE-OAHLLOKOSA-N
XLogP4.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.27
LogP ≤ 54.39
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-phenylsulfanylpropanoic acid
CID 100536004
(2R)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 100535533
3-(3,4-dimethylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 133245039
3-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
CID 133245393
3-amino-2-(4-methylphenyl)sulfanylpropanoic acid
CID 64695641
(2R)-3-(3-chloro-4-methoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 100548020
3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid
CID 133245239
(2R)-3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid
CID 100530594
(2R)-3-(2,5-dimethylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 100527551
(2S)-2-(4-chlorophenyl)sulfanyl-3-(4-ethylphenyl)propanoic acid
CID 100530642
(2S)-3-(3-methylphenyl)-2-phenylsulfanylpropanoic acid
CID 100525281
(2R)-3-(3-chloro-2-methylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 100536619

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-iodophenyl)-2-(4-methylphenyl)sulfanylpropanoic acid?
The IUPAC name of (2R)-3-(4-iodophenyl)-2-(4-methylphenyl)sulfanylpropanoic acid (CID 100536034) is (2R)-3-(4-iodophenyl)-2-(4-methylphenyl)sulfanylpropanoic acid.
What is the SMILES notation for (2R)-3-(4-iodophenyl)-2-(4-methylphenyl)sulfanylpropanoic acid?
The canonical SMILES for (2R)-3-(4-iodophenyl)-2-(4-methylphenyl)sulfanylpropanoic acid is Cc1ccc(S[C@H](Cc2ccc(I)cc2)C(=O)O)cc1.
What is the InChIKey of (2R)-3-(4-iodophenyl)-2-(4-methylphenyl)sulfanylpropanoic acid?
The InChIKey is BUQNENDCAKMVNE-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H15IO2S/c1-11-2-8-14(9-3-11)20-15(16(18)19)10-12-4-6-13(17)7-5-12/h2-9,15H,10H2,1H3,(H,18,19)/t15-/m1/s1.
What are the key properties of (2R)-3-(4-iodophenyl)-2-(4-methylphenyl)sulfanylpropanoic acid?
(2R)-3-(4-iodophenyl)-2-(4-methylphenyl)sulfanylpropanoic acid has a molecular weight of 398.27 g/mol, XLogP of 4.39, 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-(4-methylphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 100536034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).