2-[2-(4-methylphenyl)-2-oxoethyl]sulfonylethanethioamide

C11H13NO3S2 — CID 82182418

IUPAC2-[2-(4-methylphenyl)-2-oxoethyl]sulfonylethanethioamide
SMILESCc1ccc(C(=O)CS(=O)(=O)CC(N)=S)cc1
InChIInChI=1S/C11H13NO3S2/c1-8-2-4-9(5-3-8)10(13)6-17(14,15)7-11(12)16/h2-5H,6-7H2,1H3,(H2,12,16)
InChIKeyDYEXBIJRSOPVLG-UHFFFAOYSA-N
MW271.36 g/mol
LogP0.88
Rot. Bonds5

About 2-[2-(4-methylphenyl)-2-oxoethyl]sulfonylethanethioamide

2-[2-(4-methylphenyl)-2-oxoethyl]sulfonylethanethioamide (PubChem CID 82182418) has the molecular formula C11H13NO3S2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)-2-oxoethyl]sulfonylethanethioamide.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)-2-oxoethyl]sulfonylethanethioamide
PubChem CID82182418
Molecular FormulaC11H13NO3S2
Molecular Weight271.36 g/mol
Exact Mass271.03
IUPAC Name2-[2-(4-methylphenyl)-2-oxoethyl]sulfonylethanethioamide
SMILESCc1ccc(C(=O)CS(=O)(=O)CC(N)=S)cc1
InChIInChI=1S/C11H13NO3S2/c1-8-2-4-9(5-3-8)10(13)6-17(14,15)7-11(12)16/h2-5H,6-7H2,1H3,(H2,12,16)
InChIKeyDYEXBIJRSOPVLG-UHFFFAOYSA-N
XLogP0.88
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methylphenyl)methylsulfonyl]ethanethioamide
CID 82182371
4-[2-(4-methylphenyl)-2-oxoethyl]sulfonylbutan-2-one
CID 83970901
N-ethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfonylacetamide
CID 114232957
1-(4-methylphenyl)-2-pentylsulfonylethanone
CID 107764438
3-[2-(4-fluorophenyl)-2-oxoethyl]sulfonylpropanethioamide
CID 82182267
3-fluoro-1-(4-methylphenyl)propan-1-one
CID 89142724
2-ethylsulfonyl-1-phenylethanone
CID 19033550
1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonylethanone
CID 10969213
ethyl 4-(4-methylphenyl)-2,4-dioxobutanoate
CID 595052
3-amino-1-(4-methylphenyl)butan-1-one
CID 55254036
2-(2-methoxyphenyl)sulfonyl-1-(4-methylphenyl)ethanone
CID 64637156
N-(4-amino-4-sulfanylidenebutyl)-4-methylbenzamide
CID 62666220

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)-2-oxoethyl]sulfonylethanethioamide?
The IUPAC name of 2-[2-(4-methylphenyl)-2-oxoethyl]sulfonylethanethioamide (CID 82182418) is 2-[2-(4-methylphenyl)-2-oxoethyl]sulfonylethanethioamide.
What is the SMILES notation for 2-[2-(4-methylphenyl)-2-oxoethyl]sulfonylethanethioamide?
The canonical SMILES for 2-[2-(4-methylphenyl)-2-oxoethyl]sulfonylethanethioamide is Cc1ccc(C(=O)CS(=O)(=O)CC(N)=S)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)-2-oxoethyl]sulfonylethanethioamide?
The InChIKey is DYEXBIJRSOPVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S2/c1-8-2-4-9(5-3-8)10(13)6-17(14,15)7-11(12)16/h2-5H,6-7H2,1H3,(H2,12,16).
What are the key properties of 2-[2-(4-methylphenyl)-2-oxoethyl]sulfonylethanethioamide?
2-[2-(4-methylphenyl)-2-oxoethyl]sulfonylethanethioamide has a molecular weight of 271.36 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)-2-oxoethyl]sulfonylethanethioamide is sourced from PubChem (CID 82182418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).