(2S)-2-methanethioyl-3,3,3-triphenylpropanoic acid

C22H18O2S — CID 20610846

IUPAC(2S)-2-methanethioyl-3,3,3-triphenylpropanoic acid
SMILESO=C(O)[C@@H](C=S)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H18O2S/c23-21(24)20(16-25)22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16,20H,(H,23,24)/t20-/m1/s1
InChIKeyCOGKTRLBCZFBMX-HXUWFJFHSA-N
MW346.45 g/mol
LogP4.72
Rot. Bonds6

About (2S)-2-methanethioyl-3,3,3-triphenylpropanoic acid

(2S)-2-methanethioyl-3,3,3-triphenylpropanoic acid (PubChem CID 20610846) has the molecular formula C22H18O2S and a molecular weight of 346.45 g/mol. Its IUPAC name is (2S)-2-methanethioyl-3,3,3-triphenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-methanethioyl-3,3,3-triphenylpropanoic acid
PubChem CID20610846
Molecular FormulaC22H18O2S
Molecular Weight346.45 g/mol
Exact Mass346.10
IUPAC Name(2S)-2-methanethioyl-3,3,3-triphenylpropanoic acid
SMILESO=C(O)[C@@H](C=S)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H18O2S/c23-21(24)20(16-25)22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16,20H,(H,23,24)/t20-/m1/s1
InChIKeyCOGKTRLBCZFBMX-HXUWFJFHSA-N
XLogP4.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-hydroxy-3,3-diphenylpropanoic acid
CID 87898633
2-[dihydroxy(phenyl)methyl]propanedioic acid
CID 67817052
4-phenyl-2-tritylbutanoic acid
CID 174300549
4,4,4-triphenyl-3-sulfanylbutanoic acid
CID 56983264
3-oxo-2,4-diphenylpentanedithial
CID 174886605
2,2-dibromo-2-phenylacetyl chloride
CID 56990356
(2S)-2-amino-3-hydroxy-3,3-diphenylpropanoic acid
CID 168862010
(2,2-dichloro-1,1-diphenylethyl)benzene
CID 141484377
2-[2-(dicarboxymethyl)phenyl]propanedioic acid
CID 141274260
(E)-4,4,4-triphenylbut-2-enethial
CID 139757638
CID 161419410
CID 161419410
(2R)-3-methyl-2-(tritylamino)butanoic acid
CID 40522874

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methanethioyl-3,3,3-triphenylpropanoic acid?
The IUPAC name of (2S)-2-methanethioyl-3,3,3-triphenylpropanoic acid (CID 20610846) is (2S)-2-methanethioyl-3,3,3-triphenylpropanoic acid.
What is the SMILES notation for (2S)-2-methanethioyl-3,3,3-triphenylpropanoic acid?
The canonical SMILES for (2S)-2-methanethioyl-3,3,3-triphenylpropanoic acid is O=C(O)[C@@H](C=S)C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-2-methanethioyl-3,3,3-triphenylpropanoic acid?
The InChIKey is COGKTRLBCZFBMX-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H18O2S/c23-21(24)20(16-25)22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16,20H,(H,23,24)/t20-/m1/s1.
What are the key properties of (2S)-2-methanethioyl-3,3,3-triphenylpropanoic acid?
(2S)-2-methanethioyl-3,3,3-triphenylpropanoic acid has a molecular weight of 346.45 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methanethioyl-3,3,3-triphenylpropanoic acid is sourced from PubChem (CID 20610846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).