4,4,4-triphenyl-3-sulfanylbutanoic acid

C22H20O2S — CID 56983264

IUPAC4,4,4-triphenyl-3-sulfanylbutanoic acid
SMILESO=C(O)CC(S)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H20O2S/c23-21(24)16-20(25)22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20,25H,16H2,(H,23,24)
InChIKeyRUTNUGUUYYOYKZ-UHFFFAOYSA-N
MW348.47 g/mol
LogP4.79
Rot. Bonds6

About 4,4,4-triphenyl-3-sulfanylbutanoic acid

4,4,4-triphenyl-3-sulfanylbutanoic acid (PubChem CID 56983264) has the molecular formula C22H20O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 4,4,4-triphenyl-3-sulfanylbutanoic acid.

Molecular Properties

Compound Name4,4,4-triphenyl-3-sulfanylbutanoic acid
PubChem CID56983264
Molecular FormulaC22H20O2S
Molecular Weight348.47 g/mol
Exact Mass348.12
IUPAC Name4,4,4-triphenyl-3-sulfanylbutanoic acid
SMILESO=C(O)CC(S)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H20O2S/c23-21(24)16-20(25)22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20,25H,16H2,(H,23,24)
InChIKeyRUTNUGUUYYOYKZ-UHFFFAOYSA-N
XLogP4.79
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

methyl 3,3,3-triphenyl-2-sulfanylpropanoate
CID 54400813
9,9,9-triphenyl-2,6,8-tris(sulfanyl)nonanoic acid
CID 87749793
ethane-1,2-diol;bis(3-phenyl-3-sulfanylpropanoic acid)
CID 87208179
5-carbamoyl-6,6,6-triphenylhexanoic acid
CID 57145609
4-phenyl-2-tritylbutanoic acid
CID 174300549
5-methyl-5-phenylhexane-1,2,3,4-tetracarboxylic acid
CID 21315531
N-(2,2-difluoro-1,2-diphenylethyl)propanamide
CID 134936951
3-chloro-5-hydroxy-6-oxo-5,6-diphenylhexanoic acid
CID 68743107
(2S)-2-methanethioyl-3,3,3-triphenylpropanoic acid
CID 20610846
2-phenylbutanedioic acid
CID 161009404
3-chloro-3-phenylpropanoic acid
CID 22742526
2,2-dibromo-2-phenylacetyl chloride
CID 56990356

Frequently Asked Questions

What is the IUPAC name of 4,4,4-triphenyl-3-sulfanylbutanoic acid?
The IUPAC name of 4,4,4-triphenyl-3-sulfanylbutanoic acid (CID 56983264) is 4,4,4-triphenyl-3-sulfanylbutanoic acid.
What is the SMILES notation for 4,4,4-triphenyl-3-sulfanylbutanoic acid?
The canonical SMILES for 4,4,4-triphenyl-3-sulfanylbutanoic acid is O=C(O)CC(S)C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4,4,4-triphenyl-3-sulfanylbutanoic acid?
The InChIKey is RUTNUGUUYYOYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O2S/c23-21(24)16-20(25)22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20,25H,16H2,(H,23,24).
What are the key properties of 4,4,4-triphenyl-3-sulfanylbutanoic acid?
4,4,4-triphenyl-3-sulfanylbutanoic acid has a molecular weight of 348.47 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-triphenyl-3-sulfanylbutanoic acid is sourced from PubChem (CID 56983264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).