2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(4-sulfanylbenzoyl)phenyl]sulfanylphenyl]propan-1-one

C30H26O4S3 — CID 58203140

IUPAC2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(4-sulfanylbenzoyl)phenyl]sulfanylphenyl]propan-1-one
SMILESCc1ccc(S(=O)(=O)C(C)(C)C(=O)c2ccc(Sc3ccc(C(=O)c4ccc(S)cc4)cc3)cc2)cc1
InChIInChI=1S/C30H26O4S3/c1-20-4-18-27(19-5-20)37(33,34)30(2,3)29(32)23-10-16-26(17-11-23)36-25-14-8-22(9-15-25)28(31)21-6-12-24(35)13-7-21/h4-19,35H,1-3H3
InChIKeyNRUGDARQEGWQRZ-UHFFFAOYSA-N
MW546.74 g/mol
LogP7.10
Rot. Bonds8

About 2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(4-sulfanylbenzoyl)phenyl]sulfanylphenyl]propan-1-one

2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(4-sulfanylbenzoyl)phenyl]sulfanylphenyl]propan-1-one (PubChem CID 58203140) has the molecular formula C30H26O4S3 and a molecular weight of 546.74 g/mol. Its IUPAC name is 2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(4-sulfanylbenzoyl)phenyl]sulfanylphenyl]propan-1-one.

Molecular Properties

Compound Name2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(4-sulfanylbenzoyl)phenyl]sulfanylphenyl]propan-1-one
PubChem CID58203140
Molecular FormulaC30H26O4S3
Molecular Weight546.74 g/mol
Exact Mass546.10
IUPAC Name2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(4-sulfanylbenzoyl)phenyl]sulfanylphenyl]propan-1-one
SMILESCc1ccc(S(=O)(=O)C(C)(C)C(=O)c2ccc(Sc3ccc(C(=O)c4ccc(S)cc4)cc3)cc2)cc1
InChIInChI=1S/C30H26O4S3/c1-20-4-18-27(19-5-20)37(33,34)30(2,3)29(32)23-10-16-26(17-11-23)36-25-14-8-22(9-15-25)28(31)21-6-12-24(35)13-7-21/h4-19,35H,1-3H3
InChIKeyNRUGDARQEGWQRZ-UHFFFAOYSA-N
XLogP7.10
TPSA68.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.74
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-(4-hydroxybenzoyl)phenyl]sulfanylphenyl]-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one
CID 58203170
2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(2,4,6-trimethylbenzoyl)phenyl]sulfanylphenyl]propan-1-one
CID 139926016
1-(4-benzoylphenyl)-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one
CID 141452224
2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]propan-1-one
CID 58203111
2-methyl-2-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one
CID 13445258
1-(4-methylphenyl)-2-(4-sulfanylphenyl)ethane-1,2-dione
CID 143151917
1-[4-(4-benzoylphenyl)sulfanylphenyl]-3-hydroxy-2,2-dimethylpropan-1-one
CID 58731884
[2-methyl-1-(4-methylsulfanylphenyl)-1-oxopropan-2-yl] 4-methylbenzenesulfonate
CID 58205278
2-methyl-2-(4-methylphenyl)sulfonyl-1-(2-methylsulfanylphenyl)propan-1-one
CID 122699856
1-methyl-4-(tribromomethylsulfonyl)benzene
CID 562875
2-methyl-2-(4-methylphenyl)sulfinyl-1-(4-sulfanylphenyl)propan-1-one
CID 175344463
4-(4-acetylphenyl)sulfanylbenzenesulfonic acid
CID 172764103

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(4-sulfanylbenzoyl)phenyl]sulfanylphenyl]propan-1-one?
The IUPAC name of 2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(4-sulfanylbenzoyl)phenyl]sulfanylphenyl]propan-1-one (CID 58203140) is 2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(4-sulfanylbenzoyl)phenyl]sulfanylphenyl]propan-1-one.
What is the SMILES notation for 2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(4-sulfanylbenzoyl)phenyl]sulfanylphenyl]propan-1-one?
The canonical SMILES for 2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(4-sulfanylbenzoyl)phenyl]sulfanylphenyl]propan-1-one is Cc1ccc(S(=O)(=O)C(C)(C)C(=O)c2ccc(Sc3ccc(C(=O)c4ccc(S)cc4)cc3)cc2)cc1.
What is the InChIKey of 2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(4-sulfanylbenzoyl)phenyl]sulfanylphenyl]propan-1-one?
The InChIKey is NRUGDARQEGWQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O4S3/c1-20-4-18-27(19-5-20)37(33,34)30(2,3)29(32)23-10-16-26(17-11-23)36-25-14-8-22(9-15-25)28(31)21-6-12-24(35)13-7-21/h4-19,35H,1-3H3.
What are the key properties of 2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(4-sulfanylbenzoyl)phenyl]sulfanylphenyl]propan-1-one?
2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(4-sulfanylbenzoyl)phenyl]sulfanylphenyl]propan-1-one has a molecular weight of 546.74 g/mol, XLogP of 7.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(4-sulfanylbenzoyl)phenyl]sulfanylphenyl]propan-1-one is sourced from PubChem (CID 58203140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).