(2R)-2-bromo-3-(2-phenylsulfanylphenyl)propanoic acid

C15H13BrO2S — CID 100523970

IUPAC(2R)-2-bromo-3-(2-phenylsulfanylphenyl)propanoic acid
SMILESO=C(O)[C@H](Br)Cc1ccccc1Sc1ccccc1
InChIInChI=1S/C15H13BrO2S/c16-13(15(17)18)10-11-6-4-5-9-14(11)19-12-7-2-1-3-8-12/h1-9,13H,10H2,(H,17,18)/t13-/m1/s1
InChIKeySSSFBYKHVPFOFZ-CYBMUJFWSA-N
MW337.24 g/mol
LogP4.23
Rot. Bonds5

About (2R)-2-bromo-3-(2-phenylsulfanylphenyl)propanoic acid

(2R)-2-bromo-3-(2-phenylsulfanylphenyl)propanoic acid (PubChem CID 100523970) has the molecular formula C15H13BrO2S and a molecular weight of 337.24 g/mol. Its IUPAC name is (2R)-2-bromo-3-(2-phenylsulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-bromo-3-(2-phenylsulfanylphenyl)propanoic acid
PubChem CID100523970
Molecular FormulaC15H13BrO2S
Molecular Weight337.24 g/mol
Exact Mass335.98
IUPAC Name(2R)-2-bromo-3-(2-phenylsulfanylphenyl)propanoic acid
SMILESO=C(O)[C@H](Br)Cc1ccccc1Sc1ccccc1
InChIInChI=1S/C15H13BrO2S/c16-13(15(17)18)10-11-6-4-5-9-14(11)19-12-7-2-1-3-8-12/h1-9,13H,10H2,(H,17,18)/t13-/m1/s1
InChIKeySSSFBYKHVPFOFZ-CYBMUJFWSA-N
XLogP4.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-3-(2-phenylsulfanylphenyl)propanoic acid
CID 133239287
(2S)-2-(diethylamino)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100553982
(2S)-3-(2-phenylsulfanylphenyl)-2-propan-2-yloxypropanoic acid
CID 100549910
3-(2-phenylsulfanylphenyl)propanoic acid
CID 12551986
(2R)-3-(2-phenylsulfanylphenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 100554006
(2S)-3-(2-phenylsulfanylphenyl)-2-piperidin-1-ylpropanoic acid
CID 100554036
1-(2-bromoprop-2-enyl)-2-phenylsulfanylbenzene
CID 164667148
(2S)-2-(4-methylphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100549442
(2S)-2-(4-methoxyphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100549683
(2S)-2-(4-chlorophenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100549506
(2S)-2-(4-phenylpiperazin-1-yl)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100554100
2-naphthalen-1-yloxy-3-(2-phenylsulfanylphenyl)propanoic acid
CID 133241337

Frequently Asked Questions

What is the IUPAC name of (2R)-2-bromo-3-(2-phenylsulfanylphenyl)propanoic acid?
The IUPAC name of (2R)-2-bromo-3-(2-phenylsulfanylphenyl)propanoic acid (CID 100523970) is (2R)-2-bromo-3-(2-phenylsulfanylphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-bromo-3-(2-phenylsulfanylphenyl)propanoic acid?
The canonical SMILES for (2R)-2-bromo-3-(2-phenylsulfanylphenyl)propanoic acid is O=C(O)[C@H](Br)Cc1ccccc1Sc1ccccc1.
What is the InChIKey of (2R)-2-bromo-3-(2-phenylsulfanylphenyl)propanoic acid?
The InChIKey is SSSFBYKHVPFOFZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H13BrO2S/c16-13(15(17)18)10-11-6-4-5-9-14(11)19-12-7-2-1-3-8-12/h1-9,13H,10H2,(H,17,18)/t13-/m1/s1.
What are the key properties of (2R)-2-bromo-3-(2-phenylsulfanylphenyl)propanoic acid?
(2R)-2-bromo-3-(2-phenylsulfanylphenyl)propanoic acid has a molecular weight of 337.24 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-bromo-3-(2-phenylsulfanylphenyl)propanoic acid is sourced from PubChem (CID 100523970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).