(2S,3S)-2-methyl-3-phenyl-3-phenylsulfanylpropanoic acid

C16H16O2S — CID 95989478

IUPAC(2S,3S)-2-methyl-3-phenyl-3-phenylsulfanylpropanoic acid
SMILESC[C@@H](C(=O)O)[C@H](Sc1ccccc1)c1ccccc1
InChIInChI=1S/C16H16O2S/c1-12(16(17)18)15(13-8-4-2-5-9-13)19-14-10-6-3-7-11-14/h2-12,15H,1H3,(H,17,18)/t12-,15+/m1/s1
InChIKeyIWDVCVDZXIEFTL-DOMZBBRYSA-N
MW272.37 g/mol
LogP4.24
Rot. Bonds5

About (2S,3S)-2-methyl-3-phenyl-3-phenylsulfanylpropanoic acid

(2S,3S)-2-methyl-3-phenyl-3-phenylsulfanylpropanoic acid (PubChem CID 95989478) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is (2S,3S)-2-methyl-3-phenyl-3-phenylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-methyl-3-phenyl-3-phenylsulfanylpropanoic acid
PubChem CID95989478
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Name(2S,3S)-2-methyl-3-phenyl-3-phenylsulfanylpropanoic acid
SMILESC[C@@H](C(=O)O)[C@H](Sc1ccccc1)c1ccccc1
InChIInChI=1S/C16H16O2S/c1-12(16(17)18)15(13-8-4-2-5-9-13)19-14-10-6-3-7-11-14/h2-12,15H,1H3,(H,17,18)/t12-,15+/m1/s1
InChIKeyIWDVCVDZXIEFTL-DOMZBBRYSA-N
XLogP4.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3R)-2-hydroxy-3-phenyl-3-phenylsulfanylpropanoic acid
CID 11550833
2-methyl-3-phenylbutanoic acid
CID 29759
(2S)-2-[[1-(4-methylphenyl)-1-phenylsulfanylpropan-2-yl]amino]propanoic acid;hydrochloride
CID 134282347
methyl (2S,3S)-2-[hydroxy(phenyl)methyl]-3-phenyl-3-phenylsulfanylpropanoate
CID 100933049
3-[(R)-(4-methylphenyl)sulfanyl-phenylmethyl]pentane-2,4-dione
CID 784681
(2S)-2-hydroxy-2-phenylsulfanylacetic acid
CID 69088951
(2S)-2-phenylsulfanylpropanoate
CID 7127744
(2S)-2-phenyl-2-phenylsulfanylacetate
CID 7345805
(1R,2S)-3-methoxy-1-phenyl-1-phenylsulfanylpropan-2-ol
CID 46210919
N-methyl-2-phenyl-2-phenylsulfanyl-N-propan-2-ylacetamide
CID 78844000
1-(4-methylphenyl)sulfanyl-1-phenylpropan-2-amine
CID 55017283
methyl (2R,3S)-2-methyl-3-phenylsulfanylbutanoate
CID 10353592

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-methyl-3-phenyl-3-phenylsulfanylpropanoic acid?
The IUPAC name of (2S,3S)-2-methyl-3-phenyl-3-phenylsulfanylpropanoic acid (CID 95989478) is (2S,3S)-2-methyl-3-phenyl-3-phenylsulfanylpropanoic acid.
What is the SMILES notation for (2S,3S)-2-methyl-3-phenyl-3-phenylsulfanylpropanoic acid?
The canonical SMILES for (2S,3S)-2-methyl-3-phenyl-3-phenylsulfanylpropanoic acid is C[C@@H](C(=O)O)[C@H](Sc1ccccc1)c1ccccc1.
What is the InChIKey of (2S,3S)-2-methyl-3-phenyl-3-phenylsulfanylpropanoic acid?
The InChIKey is IWDVCVDZXIEFTL-DOMZBBRYSA-N. The full InChI is InChI=1S/C16H16O2S/c1-12(16(17)18)15(13-8-4-2-5-9-13)19-14-10-6-3-7-11-14/h2-12,15H,1H3,(H,17,18)/t12-,15+/m1/s1.
What are the key properties of (2S,3S)-2-methyl-3-phenyl-3-phenylsulfanylpropanoic acid?
(2S,3S)-2-methyl-3-phenyl-3-phenylsulfanylpropanoic acid has a molecular weight of 272.37 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-methyl-3-phenyl-3-phenylsulfanylpropanoic acid is sourced from PubChem (CID 95989478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).