2-phenyl-2,2-bis(phenylsulfanyl)acetic acid

C20H16O2S2 — CID 59940318

IUPAC2-phenyl-2,2-bis(phenylsulfanyl)acetic acid
SMILESO=C(O)C(Sc1ccccc1)(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C20H16O2S2/c21-19(22)20(16-10-4-1-5-11-16,23-17-12-6-2-7-13-17)24-18-14-8-3-9-15-18/h1-15H,(H,21,22)
InChIKeyHCNLRLUWDOFGPY-UHFFFAOYSA-N
MW352.48 g/mol
LogP5.51
Rot. Bonds6

About 2-phenyl-2,2-bis(phenylsulfanyl)acetic acid

2-phenyl-2,2-bis(phenylsulfanyl)acetic acid (PubChem CID 59940318) has the molecular formula C20H16O2S2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 2-phenyl-2,2-bis(phenylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-phenyl-2,2-bis(phenylsulfanyl)acetic acid
PubChem CID59940318
Molecular FormulaC20H16O2S2
Molecular Weight352.48 g/mol
Exact Mass352.06
IUPAC Name2-phenyl-2,2-bis(phenylsulfanyl)acetic acid
SMILESO=C(O)C(Sc1ccccc1)(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C20H16O2S2/c21-19(22)20(16-10-4-1-5-11-16,23-17-12-6-2-7-13-17)24-18-14-8-3-9-15-18/h1-15H,(H,21,22)
InChIKeyHCNLRLUWDOFGPY-UHFFFAOYSA-N
XLogP5.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.48
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-phenyl-3,3-bis(phenylsulfanyl)propanamide
CID 155306382
2-phenyl-2-phenylsulfanylpropanal
CID 11042917
diphenyl(phenylsulfanyl)methanamine
CID 151851017
(2S,3S)-2,3-dihydroxy-2,3-diphenylbutanedioic acid
CID 101336800
(2R,3R)-2,3-dihydroxy-2,3-diphenylbutanedioic acid
CID 101336799
1,1,1-trifluoro-3,3,3-tris(phenylsulfanyl)propan-2-one
CID 71347290
3-hydroxy-2,2-dimethyl-3-phenylbutanoic acid
CID 12570468
[1,2-bis(methylsulfanyl)-1,2,2-tris(phenylsulfanyl)ethyl]sulfanylbenzene
CID 22765410
2-methyl-2-phenylsulfanylpentan-3-one
CID 13353123
(2R)-2-amino-2-(3-methylsulfanylphenyl)propanoic acid
CID 130721988
2-(dimethylamino)-2-phenylpropanoic acid
CID 3613790
(2S)-2-(dimethylamino)-2-phenylpropanoic acid
CID 51374247

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2,2-bis(phenylsulfanyl)acetic acid?
The IUPAC name of 2-phenyl-2,2-bis(phenylsulfanyl)acetic acid (CID 59940318) is 2-phenyl-2,2-bis(phenylsulfanyl)acetic acid.
What is the SMILES notation for 2-phenyl-2,2-bis(phenylsulfanyl)acetic acid?
The canonical SMILES for 2-phenyl-2,2-bis(phenylsulfanyl)acetic acid is O=C(O)C(Sc1ccccc1)(Sc1ccccc1)c1ccccc1.
What is the InChIKey of 2-phenyl-2,2-bis(phenylsulfanyl)acetic acid?
The InChIKey is HCNLRLUWDOFGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O2S2/c21-19(22)20(16-10-4-1-5-11-16,23-17-12-6-2-7-13-17)24-18-14-8-3-9-15-18/h1-15H,(H,21,22).
What are the key properties of 2-phenyl-2,2-bis(phenylsulfanyl)acetic acid?
2-phenyl-2,2-bis(phenylsulfanyl)acetic acid has a molecular weight of 352.48 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2,2-bis(phenylsulfanyl)acetic acid is sourced from PubChem (CID 59940318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).