3-[(1,1-dioxothiolan-2-yl)methyl]-4-methyl-1H-benzimidazol-2-one

C13H16N2O3S — CID 117208821

IUPAC3-[(1,1-dioxothiolan-2-yl)methyl]-4-methyl-1H-benzimidazol-2-one
SMILESCc1cccc2[nH]c(=O)n(CC3CCCS3(=O)=O)c12
InChIInChI=1S/C13H16N2O3S/c1-9-4-2-6-11-12(9)15(13(16)14-11)8-10-5-3-7-19(10,17)18/h2,4,6,10H,3,5,7-8H2,1H3,(H,14,16)
InChIKeyOADWKURDILEBHV-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.22
Rot. Bonds2

About 3-[(1,1-dioxothiolan-2-yl)methyl]-4-methyl-1H-benzimidazol-2-one

3-[(1,1-dioxothiolan-2-yl)methyl]-4-methyl-1H-benzimidazol-2-one (PubChem CID 117208821) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-2-yl)methyl]-4-methyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-2-yl)methyl]-4-methyl-1H-benzimidazol-2-one
PubChem CID117208821
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name3-[(1,1-dioxothiolan-2-yl)methyl]-4-methyl-1H-benzimidazol-2-one
SMILESCc1cccc2[nH]c(=O)n(CC3CCCS3(=O)=O)c12
InChIInChI=1S/C13H16N2O3S/c1-9-4-2-6-11-12(9)15(13(16)14-11)8-10-5-3-7-19(10,17)18/h2,4,6,10H,3,5,7-8H2,1H3,(H,14,16)
InChIKeyOADWKURDILEBHV-UHFFFAOYSA-N
XLogP1.22
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-benzimidazol-2-one
CID 117208652
3-[(1,1-dioxothian-2-yl)methyl]-1H-benzimidazol-2-one
CID 117206482
3-[(1,1-dioxothiolan-2-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione
CID 81040122
3-[(1,1-dioxothiolan-2-yl)methyl]-2-(2-methylphenyl)imidazolidin-4-one
CID 83266730
4-hydroxy-3-[(1-methylpiperidin-4-yl)methyl]-1H-benzimidazol-2-one
CID 117208678
4-methyl-3-(thiophen-2-ylmethyl)-1H-benzimidazol-2-one
CID 117209326
3-[(2-chlorophenyl)methyl]-4-methyl-1H-benzimidazol-2-one
CID 117209046
4-bromo-3-[(1-methylpyrrolidin-3-yl)methyl]-1H-benzimidazol-2-one
CID 117208626
3-[(4-methoxyphenyl)methyl]-4-methyl-1H-benzimidazol-2-one
CID 117209083
4-hydroxy-3-(pyrrolidin-2-ylmethyl)-1H-benzimidazol-2-one
CID 84796016
4-[(1,1-dioxothiolan-2-yl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 81040120
4-methyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-benzimidazole-2-thione
CID 115551819

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-2-yl)methyl]-4-methyl-1H-benzimidazol-2-one?
The IUPAC name of 3-[(1,1-dioxothiolan-2-yl)methyl]-4-methyl-1H-benzimidazol-2-one (CID 117208821) is 3-[(1,1-dioxothiolan-2-yl)methyl]-4-methyl-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[(1,1-dioxothiolan-2-yl)methyl]-4-methyl-1H-benzimidazol-2-one?
The canonical SMILES for 3-[(1,1-dioxothiolan-2-yl)methyl]-4-methyl-1H-benzimidazol-2-one is Cc1cccc2[nH]c(=O)n(CC3CCCS3(=O)=O)c12.
What is the InChIKey of 3-[(1,1-dioxothiolan-2-yl)methyl]-4-methyl-1H-benzimidazol-2-one?
The InChIKey is OADWKURDILEBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-9-4-2-6-11-12(9)15(13(16)14-11)8-10-5-3-7-19(10,17)18/h2,4,6,10H,3,5,7-8H2,1H3,(H,14,16).
What are the key properties of 3-[(1,1-dioxothiolan-2-yl)methyl]-4-methyl-1H-benzimidazol-2-one?
3-[(1,1-dioxothiolan-2-yl)methyl]-4-methyl-1H-benzimidazol-2-one has a molecular weight of 280.35 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-2-yl)methyl]-4-methyl-1H-benzimidazol-2-one is sourced from PubChem (CID 117208821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).