1-(4-methylphenyl)sulfanyl-4-methylsulfonylbutan-2-one

C12H16O3S2 — CID 66064583

IUPAC1-(4-methylphenyl)sulfanyl-4-methylsulfonylbutan-2-one
SMILESCc1ccc(SCC(=O)CCS(C)(=O)=O)cc1
InChIInChI=1S/C12H16O3S2/c1-10-3-5-12(6-4-10)16-9-11(13)7-8-17(2,14)15/h3-6H,7-9H2,1-2H3
InChIKeyWHVBWPNIOWREQL-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.09
Rot. Bonds6

About 1-(4-methylphenyl)sulfanyl-4-methylsulfonylbutan-2-one

1-(4-methylphenyl)sulfanyl-4-methylsulfonylbutan-2-one (PubChem CID 66064583) has the molecular formula C12H16O3S2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfanyl-4-methylsulfonylbutan-2-one.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfanyl-4-methylsulfonylbutan-2-one
PubChem CID66064583
Molecular FormulaC12H16O3S2
Molecular Weight272.39 g/mol
Exact Mass272.05
IUPAC Name1-(4-methylphenyl)sulfanyl-4-methylsulfonylbutan-2-one
SMILESCc1ccc(SCC(=O)CCS(C)(=O)=O)cc1
InChIInChI=1S/C12H16O3S2/c1-10-3-5-12(6-4-10)16-9-11(13)7-8-17(2,14)15/h3-6H,7-9H2,1-2H3
InChIKeyWHVBWPNIOWREQL-UHFFFAOYSA-N
XLogP2.09
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylphenyl)sulfanyloctan-2-one
CID 66065161
5-methoxy-1-(4-methylphenyl)sulfanylpentan-2-one
CID 114853994
4-cyclopropyl-1-(4-methylphenyl)sulfanylbutan-2-one
CID 66064775
4-methyl-1-(4-methylphenyl)sulfanylpentan-2-one
CID 66066545
1-(4-methylphenyl)sulfanyl-4-morpholin-4-ylbutan-2-one
CID 10265632
4-methyl-1-(4-methylphenyl)sulfanylhexan-2-one
CID 66066748
N'-amino-2-(4-methylphenyl)sulfanylethanimidamide
CID 77111884
1-(3-methylphenyl)-3-(4-methylphenyl)sulfanylpropan-2-one
CID 66065763
1-(2-amino-3-pyridinyl)-3-(4-methylphenyl)sulfanylpropan-2-one
CID 66064579
1-(4-fluorophenyl)sulfanylpentan-2-one
CID 62043404
N-carbamoyl-2-(4-methylphenyl)sulfanylacetamide
CID 8752877
1-(4-chlorophenyl)sulfanylpentan-2-one
CID 62041671

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfanyl-4-methylsulfonylbutan-2-one?
The IUPAC name of 1-(4-methylphenyl)sulfanyl-4-methylsulfonylbutan-2-one (CID 66064583) is 1-(4-methylphenyl)sulfanyl-4-methylsulfonylbutan-2-one.
What is the SMILES notation for 1-(4-methylphenyl)sulfanyl-4-methylsulfonylbutan-2-one?
The canonical SMILES for 1-(4-methylphenyl)sulfanyl-4-methylsulfonylbutan-2-one is Cc1ccc(SCC(=O)CCS(C)(=O)=O)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfanyl-4-methylsulfonylbutan-2-one?
The InChIKey is WHVBWPNIOWREQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S2/c1-10-3-5-12(6-4-10)16-9-11(13)7-8-17(2,14)15/h3-6H,7-9H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)sulfanyl-4-methylsulfonylbutan-2-one?
1-(4-methylphenyl)sulfanyl-4-methylsulfonylbutan-2-one has a molecular weight of 272.39 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfanyl-4-methylsulfonylbutan-2-one is sourced from PubChem (CID 66064583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).