2,2,3-triphenylpropanethioic S-acid

C21H18OS — CID 154321900

IUPAC2,2,3-triphenylpropanethioic S-acid
SMILESO=C(S)C(Cc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H18OS/c22-20(23)21(18-12-6-2-7-13-18,19-14-8-3-9-15-19)16-17-10-4-1-5-11-17/h1-15H,16H2,(H,22,23)
InChIKeyXFOWGRHVAJNKIN-UHFFFAOYSA-N
MW318.44 g/mol
LogP4.67
Rot. Bonds5

About 2,2,3-triphenylpropanethioic S-acid

2,2,3-triphenylpropanethioic S-acid (PubChem CID 154321900) has the molecular formula C21H18OS and a molecular weight of 318.44 g/mol. Its IUPAC name is 2,2,3-triphenylpropanethioic S-acid.

Molecular Properties

Compound Name2,2,3-triphenylpropanethioic S-acid
PubChem CID154321900
Molecular FormulaC21H18OS
Molecular Weight318.44 g/mol
Exact Mass318.11
IUPAC Name2,2,3-triphenylpropanethioic S-acid
SMILESO=C(S)C(Cc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H18OS/c22-20(23)21(18-12-6-2-7-13-18,19-14-8-3-9-15-19)16-17-10-4-1-5-11-17/h1-15H,16H2,(H,22,23)
InChIKeyXFOWGRHVAJNKIN-UHFFFAOYSA-N
XLogP4.67
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,3-diphenylpropane-1,1,1,2-tetracarboxylic acid
CID 18003943
2-hydroxy-2-phenylpropanebis(thioic S-acid)
CID 54385929
4-[1-(4-carboxyphenyl)-1,2-diphenylethyl]benzoic acid
CID 139678861
2-benzyl-1,1,3-triphenyl-2-sulfanylpropan-1-ol
CID 154130400
2-methyl-3-phenyl-2-sulfanylpropanoic acid
CID 19690137
1,1,2-triphenylethyl carbonochloridate
CID 87256943
(2R)-2-amino-2-(aminomethyl)-3-phenylpropanoic acid
CID 91046027
2-methyl-2-phenylbutanethioic S-acid
CID 87854025
(2R)-2,3-diamino-2-benzyl-3-oxopropanoic acid
CID 62705603
2,2-diphenyl-3-phosphanylpropanoic acid
CID 21269236
2,2-difluoro-3-phenylpropanoic acid
CID 69365338
2-benzyl-2-phenylbutanedioate
CID 78471369

Frequently Asked Questions

What is the IUPAC name of 2,2,3-triphenylpropanethioic S-acid?
The IUPAC name of 2,2,3-triphenylpropanethioic S-acid (CID 154321900) is 2,2,3-triphenylpropanethioic S-acid.
What is the SMILES notation for 2,2,3-triphenylpropanethioic S-acid?
The canonical SMILES for 2,2,3-triphenylpropanethioic S-acid is O=C(S)C(Cc1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2,2,3-triphenylpropanethioic S-acid?
The InChIKey is XFOWGRHVAJNKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18OS/c22-20(23)21(18-12-6-2-7-13-18,19-14-8-3-9-15-19)16-17-10-4-1-5-11-17/h1-15H,16H2,(H,22,23).
What are the key properties of 2,2,3-triphenylpropanethioic S-acid?
2,2,3-triphenylpropanethioic S-acid has a molecular weight of 318.44 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-triphenylpropanethioic S-acid is sourced from PubChem (CID 154321900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).