2,4-dibenzyl-3-phenylsulfanylbenzenecarbothioic S-acid

C27H22OS2 — CID 175439073

IUPAC2,4-dibenzyl-3-phenylsulfanylbenzenecarbothioic S-acid
SMILESO=C(S)c1ccc(Cc2ccccc2)c(Sc2ccccc2)c1Cc1ccccc1
InChIInChI=1S/C27H22OS2/c28-27(29)24-17-16-22(18-20-10-4-1-5-11-20)26(30-23-14-8-3-9-15-23)25(24)19-21-12-6-2-7-13-21/h1-17H,18-19H2,(H,28,29)
InChIKeyDAQOWMYVONBPHN-UHFFFAOYSA-N
MW426.61 g/mol
LogP7.09
Rot. Bonds7

About 2,4-dibenzyl-3-phenylsulfanylbenzenecarbothioic S-acid

2,4-dibenzyl-3-phenylsulfanylbenzenecarbothioic S-acid (PubChem CID 175439073) has the molecular formula C27H22OS2 and a molecular weight of 426.61 g/mol. Its IUPAC name is 2,4-dibenzyl-3-phenylsulfanylbenzenecarbothioic S-acid.

Molecular Properties

Compound Name2,4-dibenzyl-3-phenylsulfanylbenzenecarbothioic S-acid
PubChem CID175439073
Molecular FormulaC27H22OS2
Molecular Weight426.61 g/mol
Exact Mass426.11
IUPAC Name2,4-dibenzyl-3-phenylsulfanylbenzenecarbothioic S-acid
SMILESO=C(S)c1ccc(Cc2ccccc2)c(Sc2ccccc2)c1Cc1ccccc1
InChIInChI=1S/C27H22OS2/c28-27(29)24-17-16-22(18-20-10-4-1-5-11-20)26(30-23-14-8-3-9-15-23)25(24)19-21-12-6-2-7-13-21/h1-17H,18-19H2,(H,28,29)
InChIKeyDAQOWMYVONBPHN-UHFFFAOYSA-N
XLogP7.09
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.61
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-benzylbenzenecarbothioic S-acid
CID 22403388
3,4-dibenzyl-2-fluorobenzamide
CID 69484098
3-benzylbenzene-1,2,4-tricarboxylic acid
CID 175791914
2-benzyl-4-fluorobenzoic acid
CID 68960960
1-benzyl-2-iodo-3-phenylsulfanylbenzene
CID 175054052
3-benzyl-6-(4-benzyl-2,3-dicarboxybenzoyl)oxycarbonylphthalic acid
CID 87554570
3-benzyl-4-butylphthalic acid;phthalic acid
CID 157450926
2-benzyl-3,4-dihydroxybenzoic acid
CID 22593474
2-[(4-benzylphenyl)methyl]benzoic acid
CID 150682144
3-benzyl-4-prop-2-enylphthalic acid
CID 66633539
2,3-dibenzylnaphthalene-1-carboxylic acid
CID 141413353
1-(2,4-dibenzylphenyl)ethanone
CID 70182248

Frequently Asked Questions

What is the IUPAC name of 2,4-dibenzyl-3-phenylsulfanylbenzenecarbothioic S-acid?
The IUPAC name of 2,4-dibenzyl-3-phenylsulfanylbenzenecarbothioic S-acid (CID 175439073) is 2,4-dibenzyl-3-phenylsulfanylbenzenecarbothioic S-acid.
What is the SMILES notation for 2,4-dibenzyl-3-phenylsulfanylbenzenecarbothioic S-acid?
The canonical SMILES for 2,4-dibenzyl-3-phenylsulfanylbenzenecarbothioic S-acid is O=C(S)c1ccc(Cc2ccccc2)c(Sc2ccccc2)c1Cc1ccccc1.
What is the InChIKey of 2,4-dibenzyl-3-phenylsulfanylbenzenecarbothioic S-acid?
The InChIKey is DAQOWMYVONBPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22OS2/c28-27(29)24-17-16-22(18-20-10-4-1-5-11-20)26(30-23-14-8-3-9-15-23)25(24)19-21-12-6-2-7-13-21/h1-17H,18-19H2,(H,28,29).
What are the key properties of 2,4-dibenzyl-3-phenylsulfanylbenzenecarbothioic S-acid?
2,4-dibenzyl-3-phenylsulfanylbenzenecarbothioic S-acid has a molecular weight of 426.61 g/mol, XLogP of 7.09, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibenzyl-3-phenylsulfanylbenzenecarbothioic S-acid is sourced from PubChem (CID 175439073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).