2-[(1,1-dioxothietan-3-yl)methyl]benzamide

C11H13NO3S — CID 141441544

IUPAC2-[(1,1-dioxothietan-3-yl)methyl]benzamide
SMILESNC(=O)c1ccccc1CC1CS(=O)(=O)C1
InChIInChI=1S/C11H13NO3S/c12-11(13)10-4-2-1-3-9(10)5-8-6-16(14,15)7-8/h1-4,8H,5-7H2,(H2,12,13)
InChIKeyFHWYZZRFJOTCSF-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.37
Rot. Bonds3

About 2-[(1,1-dioxothietan-3-yl)methyl]benzamide

2-[(1,1-dioxothietan-3-yl)methyl]benzamide (PubChem CID 141441544) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-[(1,1-dioxothietan-3-yl)methyl]benzamide.

Molecular Properties

Compound Name2-[(1,1-dioxothietan-3-yl)methyl]benzamide
PubChem CID141441544
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name2-[(1,1-dioxothietan-3-yl)methyl]benzamide
SMILESNC(=O)c1ccccc1CC1CS(=O)(=O)C1
InChIInChI=1S/C11H13NO3S/c12-11(13)10-4-2-1-3-9(10)5-8-6-16(14,15)7-8/h1-4,8H,5-7H2,(H2,12,13)
InChIKeyFHWYZZRFJOTCSF-UHFFFAOYSA-N
XLogP0.37
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothietan-3-yl)methyl]benzamide?
The IUPAC name of 2-[(1,1-dioxothietan-3-yl)methyl]benzamide (CID 141441544) is 2-[(1,1-dioxothietan-3-yl)methyl]benzamide.
What is the SMILES notation for 2-[(1,1-dioxothietan-3-yl)methyl]benzamide?
The canonical SMILES for 2-[(1,1-dioxothietan-3-yl)methyl]benzamide is NC(=O)c1ccccc1CC1CS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothietan-3-yl)methyl]benzamide?
The InChIKey is FHWYZZRFJOTCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c12-11(13)10-4-2-1-3-9(10)5-8-6-16(14,15)7-8/h1-4,8H,5-7H2,(H2,12,13).
What are the key properties of 2-[(1,1-dioxothietan-3-yl)methyl]benzamide?
2-[(1,1-dioxothietan-3-yl)methyl]benzamide has a molecular weight of 239.30 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothietan-3-yl)methyl]benzamide is sourced from PubChem (CID 141441544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).