2-tritylsulfanylacetic acid

C21H18O2S — CID 4245306

IUPAC2-tritylsulfanylacetic acid
SMILESO=C(O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H18O2S/c22-20(23)16-24-21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2,(H,22,23)
InChIKeyRYRPHZROJNDXEV-UHFFFAOYSA-N
MW334.44 g/mol
LogP4.80
Rot. Bonds6

About 2-tritylsulfanylacetic acid

2-tritylsulfanylacetic acid (PubChem CID 4245306) has the molecular formula C21H18O2S and a molecular weight of 334.44 g/mol. Its IUPAC name is 2-tritylsulfanylacetic acid.

Molecular Properties

Compound Name2-tritylsulfanylacetic acid
PubChem CID4245306
Molecular FormulaC21H18O2S
Molecular Weight334.44 g/mol
Exact Mass334.10
IUPAC Name2-tritylsulfanylacetic acid
SMILESO=C(O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H18O2S/c22-20(23)16-24-21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2,(H,22,23)
InChIKeyRYRPHZROJNDXEV-UHFFFAOYSA-N
XLogP4.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 2-tritylsulfanylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-((Phenylmethyl)thio)acetic acid
CID 66897
3-[(Triphenylmethyl)sulfanyl]propanoic acid
CID 262767
2-((2-Phenylethyl)sulfanyl)acetic acid
CID 292540
Modafinil acid
CID 3085267
2-Benzhydrylsulfonylacetic acid
CID 270960
2-(2-(Biphenyl-4-yl)ethylsulfinyl)acetic acid
CID 21496278
S-trityl ethanethioate
CID 248897
Skf-102922
CID 126145
2-[Carboxymethylsulfanyl-(2-dodecylphenyl)methyl]sulfanylacetic acid
CID 14097591
2-(3-Phenylpropanethioylsulfanyl)acetic acid
CID 19858464
3-[2-Carboxyethylsulfanyl-[3-(8-phenyloctyl)phenyl]methyl]sulfanylpropanoic acid
CID 44281989
2-Benzhydrylsulfanylacetic acid
CID 2077886

Frequently Asked Questions

What is the IUPAC name of 2-tritylsulfanylacetic acid?
The IUPAC name of 2-tritylsulfanylacetic acid (CID 4245306) is 2-tritylsulfanylacetic acid.
What is the SMILES notation for 2-tritylsulfanylacetic acid?
The canonical SMILES for 2-tritylsulfanylacetic acid is O=C(O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-tritylsulfanylacetic acid?
The InChIKey is RYRPHZROJNDXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O2S/c22-20(23)16-24-21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2,(H,22,23).
What are the key properties of 2-tritylsulfanylacetic acid?
2-tritylsulfanylacetic acid has a molecular weight of 334.44 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tritylsulfanylacetic acid is sourced from PubChem (CID 4245306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).