2,4-dimethyl-3,5-diphenylbenzenethiol;4-methylbenzenesulfonic acid

C27H26O3S2 — CID 173224409

IUPAC2,4-dimethyl-3,5-diphenylbenzenethiol;4-methylbenzenesulfonic acid
SMILESCc1c(S)cc(-c2ccccc2)c(C)c1-c1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C20H18S.C7H8O3S/c1-14-18(16-9-5-3-6-10-16)13-19(21)15(2)20(14)17-11-7-4-8-12-17;1-6-2-4-7(5-3-6)11(8,9)10/h3-13,21H,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeySFNOVOGMRISSJI-UHFFFAOYSA-N
MW462.64 g/mol
LogP7.17
Rot. Bonds3

About 2,4-dimethyl-3,5-diphenylbenzenethiol;4-methylbenzenesulfonic acid

2,4-dimethyl-3,5-diphenylbenzenethiol;4-methylbenzenesulfonic acid (PubChem CID 173224409) has the molecular formula C27H26O3S2 and a molecular weight of 462.64 g/mol. Its IUPAC name is 2,4-dimethyl-3,5-diphenylbenzenethiol;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2,4-dimethyl-3,5-diphenylbenzenethiol;4-methylbenzenesulfonic acid
PubChem CID173224409
Molecular FormulaC27H26O3S2
Molecular Weight462.64 g/mol
Exact Mass462.13
IUPAC Name2,4-dimethyl-3,5-diphenylbenzenethiol;4-methylbenzenesulfonic acid
SMILESCc1c(S)cc(-c2ccccc2)c(C)c1-c1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C20H18S.C7H8O3S/c1-14-18(16-9-5-3-6-10-16)13-19(21)15(2)20(14)17-11-7-4-8-12-17;1-6-2-4-7(5-3-6)11(8,9)10/h3-13,21H,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeySFNOVOGMRISSJI-UHFFFAOYSA-N
XLogP7.17
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.64
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-methylbenzenesulfonic acid;2-methyl-3,4-diphenylbenzenethiol
CID 173224580
azulene;4-methylbenzenesulfonic acid
CID 172756596
benzene;4-methylbenzenesulfonic acid
CID 22637252
4-(2,4,6-triphenylphenyl)benzenesulfonic acid
CID 155640355
4-methyl-2,3,5-triphenylbenzenesulfonic acid;phosphane
CID 174911967
2,4-dimethyl-1,3,5-triphenylbenzene
CID 54408386
4-methylbenzenesulfonic acid
CID 157221593
4-[3-[4-[2,3-diphenyl-6-(4-sulfophenyl)phenyl]phenyl]-4-phenylphenyl]benzenesulfonic acid
CID 168764295
4-(2-sulfanylphenyl)benzenesulfonic acid;zinc
CID 175279656
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-3,5-diphenylbenzenethiol;4-methylbenzenesulfonic acid?
The IUPAC name of 2,4-dimethyl-3,5-diphenylbenzenethiol;4-methylbenzenesulfonic acid (CID 173224409) is 2,4-dimethyl-3,5-diphenylbenzenethiol;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2,4-dimethyl-3,5-diphenylbenzenethiol;4-methylbenzenesulfonic acid?
The canonical SMILES for 2,4-dimethyl-3,5-diphenylbenzenethiol;4-methylbenzenesulfonic acid is Cc1c(S)cc(-c2ccccc2)c(C)c1-c1ccccc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 2,4-dimethyl-3,5-diphenylbenzenethiol;4-methylbenzenesulfonic acid?
The InChIKey is SFNOVOGMRISSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18S.C7H8O3S/c1-14-18(16-9-5-3-6-10-16)13-19(21)15(2)20(14)17-11-7-4-8-12-17;1-6-2-4-7(5-3-6)11(8,9)10/h3-13,21H,1-2H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 2,4-dimethyl-3,5-diphenylbenzenethiol;4-methylbenzenesulfonic acid?
2,4-dimethyl-3,5-diphenylbenzenethiol;4-methylbenzenesulfonic acid has a molecular weight of 462.64 g/mol, XLogP of 7.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-3,5-diphenylbenzenethiol;4-methylbenzenesulfonic acid is sourced from PubChem (CID 173224409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).