N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide

C12H15NO3S — CID 2942276

IUPACN-(1,1-dioxothiolan-3-yl)-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H15NO3S/c1-9-4-2-3-5-11(9)12(14)13-10-6-7-17(15,16)8-10/h2-5,10H,6-8H2,1H3,(H,13,14)
InChIKeyXCGMQBNZFYJDNN-UHFFFAOYSA-N
MW253.32 g/mol
LogP0.91
Rot. Bonds2

About N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide

N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide (PubChem CID 2942276) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-methylbenzamide
PubChem CID2942276
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H15NO3S/c1-9-4-2-3-5-11(9)12(14)13-10-6-7-17(15,16)8-10/h2-5,10H,6-8H2,1H3,(H,13,14)
InChIKeyXCGMQBNZFYJDNN-UHFFFAOYSA-N
XLogP0.91
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 50.91
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-methylbenzamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide (CID 2942276) is N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide is Cc1ccccc1C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide?
The InChIKey is XCGMQBNZFYJDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-9-4-2-3-5-11(9)12(14)13-10-6-7-17(15,16)8-10/h2-5,10H,6-8H2,1H3,(H,13,14).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide?
N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide has a molecular weight of 253.32 g/mol, XLogP of 0.91, 2 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-methylbenzamide is sourced from PubChem (CID 2942276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).