N-(1,1-dioxothiolan-3-yl)-2-(3-methylphenyl)acetamide

C13H17NO3S — CID 16799580

IUPACN-(1,1-dioxothiolan-3-yl)-2-(3-methylphenyl)acetamide
SMILESCc1cccc(CC(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H17NO3S/c1-10-3-2-4-11(7-10)8-13(15)14-12-5-6-18(16,17)9-12/h2-4,7,12H,5-6,8-9H2,1H3,(H,14,15)
InChIKeyBXTKDAHMEUFMLS-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.84
Rot. Bonds3

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

N-(1,1-dioxothiolan-3-yl)-2-(3-methylphenyl)acetamide (PubChem CID 16799580) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-(3-methylphenyl)acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-(3-methylphenyl)acetamide
PubChem CID16799580
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-(3-methylphenyl)acetamide
SMILESCc1cccc(CC(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H17NO3S/c1-10-3-2-4-11(7-10)8-13(15)14-12-5-6-18(16,17)9-12/h2-4,7,12H,5-6,8-9H2,1H3,(H,14,15)
InChIKeyBXTKDAHMEUFMLS-UHFFFAOYSA-N
XLogP0.84
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(3-methylphenyl)acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(3-methylphenyl)acetamide (CID 16799580) is N-(1,1-dioxothiolan-3-yl)-2-(3-methylphenyl)acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-(3-methylphenyl)acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-(3-methylphenyl)acetamide is Cc1cccc(CC(=O)NC2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-(3-methylphenyl)acetamide?
The InChIKey is BXTKDAHMEUFMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-10-3-2-4-11(7-10)8-13(15)14-12-5-6-18(16,17)9-12/h2-4,7,12H,5-6,8-9H2,1H3,(H,14,15).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-(3-methylphenyl)acetamide?
N-(1,1-dioxothiolan-3-yl)-2-(3-methylphenyl)acetamide has a molecular weight of 267.35 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-(3-methylphenyl)acetamide is sourced from PubChem (CID 16799580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).