N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)sulfanylacetamide

C13H17NO3S2 — CID 2941455

IUPACN-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)sulfanylacetamide
SMILESCc1ccc(SCC(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H17NO3S2/c1-10-2-4-12(5-3-10)18-8-13(15)14-11-6-7-19(16,17)9-11/h2-5,11H,6-9H2,1H3,(H,14,15)
InChIKeyTVKVZVRESYXNRE-UHFFFAOYSA-N
MW299.42 g/mol
LogP1.39
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)sulfanylacetamide

N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)sulfanylacetamide (PubChem CID 2941455) has the molecular formula C13H17NO3S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)sulfanylacetamide
PubChem CID2941455
Molecular FormulaC13H17NO3S2
Molecular Weight299.42 g/mol
Exact Mass299.06
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)sulfanylacetamide
SMILESCc1ccc(SCC(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H17NO3S2/c1-10-2-4-12(5-3-10)18-8-13(15)14-11-6-7-19(16,17)9-11/h2-5,11H,6-9H2,1H3,(H,14,15)
InChIKeyTVKVZVRESYXNRE-UHFFFAOYSA-N
XLogP1.39
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-{[(4-methylphenyl)sulfonyl]amino}propyl)acetamide
CID 2186028
2-(2,5-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 5104442
2-(2,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 5200709
(2E)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-3-(4-methylphenyl)prop-2-enamide
CID 5344310
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 6217652
3-[(4-methylphenyl)sulfonyl]-N-(2-phenylethyl)propanamide
CID 16392441
N~1~-Cyclohexyl-1-[(4-methylphenyl)sulfonyl]-1-cyclopropanecarboxamide
CID 3434568
(R)-2-((S)-3-mercapto-2-methylpropanamido)-3-(4-(methylsulfonyl)benzylthio)propanoic acid
CID 44581660
N-cyclohexyl-3-(4-methylphenyl)sulfonylpropanamide
CID 759090
N-benzyl-2-tosylacetamide
CID 6460081
N-benzyl-3-(4-methylphenyl)sulfonylpropanamide
CID 759101
2-(4-methylphenyl)sulfanyl-N-(2-methylpropyl)acetamide
CID 846730

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)sulfanylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)sulfanylacetamide (CID 2941455) is N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)sulfanylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)sulfanylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)sulfanylacetamide is Cc1ccc(SCC(=O)NC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)sulfanylacetamide?
The InChIKey is TVKVZVRESYXNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S2/c1-10-2-4-12(5-3-10)18-8-13(15)14-11-6-7-19(16,17)9-11/h2-5,11H,6-9H2,1H3,(H,14,15).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)sulfanylacetamide?
N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)sulfanylacetamide has a molecular weight of 299.42 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)sulfanylacetamide is sourced from PubChem (CID 2941455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).