(3S)-3-phenyl-3-phenylsulfanylpropanoic acid

C15H14O2S — CID 3246038

IUPAC(3S)-3-phenyl-3-phenylsulfanylpropanoic acid
SMILESO=C(O)C[C@H](Sc1ccccc1)c1ccccc1
InChIInChI=1S/C15H14O2S/c16-15(17)11-14(12-7-3-1-4-8-12)18-13-9-5-2-6-10-13/h1-10,14H,11H2,(H,16,17)/t14-/m0/s1
InChIKeyCDSMEKVWCGNQNJ-AWEZNQCLSA-N
MW258.34 g/mol
LogP3.99
Rot. Bonds5

About (3S)-3-phenyl-3-phenylsulfanylpropanoic acid

(3S)-3-phenyl-3-phenylsulfanylpropanoic acid (PubChem CID 3246038) has the molecular formula C15H14O2S and a molecular weight of 258.34 g/mol. Its IUPAC name is (3S)-3-phenyl-3-phenylsulfanylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-phenyl-3-phenylsulfanylpropanoic acid
PubChem CID3246038
Molecular FormulaC15H14O2S
Molecular Weight258.34 g/mol
Exact Mass258.07
IUPAC Name(3S)-3-phenyl-3-phenylsulfanylpropanoic acid
SMILESO=C(O)C[C@H](Sc1ccccc1)c1ccccc1
InChIInChI=1S/C15H14O2S/c16-15(17)11-14(12-7-3-1-4-8-12)18-13-9-5-2-6-10-13/h1-10,14H,11H2,(H,16,17)/t14-/m0/s1
InChIKeyCDSMEKVWCGNQNJ-AWEZNQCLSA-N
XLogP3.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl (3S)-3-phenyl-3-phenylsulfanylpropanoate
CID 11748151
3-(2-chlorophenyl)sulfanyl-3-phenylpropanoic acid
CID 63098049
2-phenyl-2-phenylsulfanylethanol
CID 11264720
4-(4-hydroxyphenyl)sulfanyl-4-phenylbutan-2-one
CID 139679363
3-(4-chlorophenyl)-3-phenylsulfanylpropanoyl chloride
CID 10064016
1,1,1,3,3,3-hexafluoropropan-2-yl (3S)-3-phenyl-3-phenylsulfanylpropanoate
CID 102440575
3-phenyl-N-phenylmethoxy-3-phenylsulfanylpropanamide
CID 10522748
3-methanethioylsulfanyl-3-phenylpropanoic acid
CID 88758933
3-hydroxy-4-phenylsulfanylpentanoic acid
CID 142656937
methanamine;4-phenylsulfanyl-4-pyridin-3-ylbutan-2-one
CID 91172505
3-(4-nitrophenyl)-1-phenyl-3-phenylsulfanylpropan-1-one
CID 11279957
4-[3-(dimethylamino)phenyl]sulfanyl-4-phenylbutan-2-one
CID 146580281

Frequently Asked Questions

What is the IUPAC name of (3S)-3-phenyl-3-phenylsulfanylpropanoic acid?
The IUPAC name of (3S)-3-phenyl-3-phenylsulfanylpropanoic acid (CID 3246038) is (3S)-3-phenyl-3-phenylsulfanylpropanoic acid.
What is the SMILES notation for (3S)-3-phenyl-3-phenylsulfanylpropanoic acid?
The canonical SMILES for (3S)-3-phenyl-3-phenylsulfanylpropanoic acid is O=C(O)C[C@H](Sc1ccccc1)c1ccccc1.
What is the InChIKey of (3S)-3-phenyl-3-phenylsulfanylpropanoic acid?
The InChIKey is CDSMEKVWCGNQNJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H14O2S/c16-15(17)11-14(12-7-3-1-4-8-12)18-13-9-5-2-6-10-13/h1-10,14H,11H2,(H,16,17)/t14-/m0/s1.
What are the key properties of (3S)-3-phenyl-3-phenylsulfanylpropanoic acid?
(3S)-3-phenyl-3-phenylsulfanylpropanoic acid has a molecular weight of 258.34 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-phenyl-3-phenylsulfanylpropanoic acid is sourced from PubChem (CID 3246038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).