2-methyl-2-(4-methylphenyl)sulfinyl-1-(4-sulfanylphenyl)propan-1-one

C17H18O2S2 — CID 175344463

IUPAC2-methyl-2-(4-methylphenyl)sulfinyl-1-(4-sulfanylphenyl)propan-1-one
SMILESCc1ccc(S(=O)C(C)(C)C(=O)c2ccc(S)cc2)cc1
InChIInChI=1S/C17H18O2S2/c1-12-4-10-15(11-5-12)21(19)17(2,3)16(18)13-6-8-14(20)9-7-13/h4-11,20H,1-3H3
InChIKeyDMYAJIGQLMDTKU-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.05
Rot. Bonds4

About 2-methyl-2-(4-methylphenyl)sulfinyl-1-(4-sulfanylphenyl)propan-1-one

2-methyl-2-(4-methylphenyl)sulfinyl-1-(4-sulfanylphenyl)propan-1-one (PubChem CID 175344463) has the molecular formula C17H18O2S2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 2-methyl-2-(4-methylphenyl)sulfinyl-1-(4-sulfanylphenyl)propan-1-one.

Molecular Properties

Compound Name2-methyl-2-(4-methylphenyl)sulfinyl-1-(4-sulfanylphenyl)propan-1-one
PubChem CID175344463
Molecular FormulaC17H18O2S2
Molecular Weight318.46 g/mol
Exact Mass318.07
IUPAC Name2-methyl-2-(4-methylphenyl)sulfinyl-1-(4-sulfanylphenyl)propan-1-one
SMILESCc1ccc(S(=O)C(C)(C)C(=O)c2ccc(S)cc2)cc1
InChIInChI=1S/C17H18O2S2/c1-12-4-10-15(11-5-12)21(19)17(2,3)16(18)13-6-8-14(20)9-7-13/h4-11,20H,1-3H3
InChIKeyDMYAJIGQLMDTKU-UHFFFAOYSA-N
XLogP4.05
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)-2-(4-sulfanylphenyl)ethane-1,2-dione
CID 143151917
2-(benzenesulfinyl)-2-methyl-1-(4-methylsulfanylphenyl)propan-1-one
CID 19828216
2-[4-(dimethylamino)phenyl]sulfinyl-2-methyl-1-phenylpropan-1-one
CID 19828225
acetic acid;4-methylbenzenethiol
CID 70542625
(3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid
CID 175569643
bis(2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid);hydrate
CID 67109650
2,2,4-trimethyl-1-(4-methylphenyl)pentane-1,3-dione
CID 15905281
2-methyl-1-(4-sulfanylphenyl)propan-1-one
CID 13166665
[3,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutan-2-yl] (4-methylphenyl) sulfite
CID 20695859
2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(4-sulfanylbenzoyl)phenyl]sulfanylphenyl]propan-1-one
CID 58203140
2,2-difluoro-1-(4-methylphenyl)ethanone;hydron
CID 131857858
2-bromo-2-methyl-1-(4-methylsulfinylphenyl)propan-1-one
CID 54102066

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-methylphenyl)sulfinyl-1-(4-sulfanylphenyl)propan-1-one?
The IUPAC name of 2-methyl-2-(4-methylphenyl)sulfinyl-1-(4-sulfanylphenyl)propan-1-one (CID 175344463) is 2-methyl-2-(4-methylphenyl)sulfinyl-1-(4-sulfanylphenyl)propan-1-one.
What is the SMILES notation for 2-methyl-2-(4-methylphenyl)sulfinyl-1-(4-sulfanylphenyl)propan-1-one?
The canonical SMILES for 2-methyl-2-(4-methylphenyl)sulfinyl-1-(4-sulfanylphenyl)propan-1-one is Cc1ccc(S(=O)C(C)(C)C(=O)c2ccc(S)cc2)cc1.
What is the InChIKey of 2-methyl-2-(4-methylphenyl)sulfinyl-1-(4-sulfanylphenyl)propan-1-one?
The InChIKey is DMYAJIGQLMDTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2S2/c1-12-4-10-15(11-5-12)21(19)17(2,3)16(18)13-6-8-14(20)9-7-13/h4-11,20H,1-3H3.
What are the key properties of 2-methyl-2-(4-methylphenyl)sulfinyl-1-(4-sulfanylphenyl)propan-1-one?
2-methyl-2-(4-methylphenyl)sulfinyl-1-(4-sulfanylphenyl)propan-1-one has a molecular weight of 318.46 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-methylphenyl)sulfinyl-1-(4-sulfanylphenyl)propan-1-one is sourced from PubChem (CID 175344463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).