3-[(1,1-dioxothian-4-yl)methyl]-7-methyl-1H-benzimidazol-2-one

C14H18N2O3S — CID 117206250

IUPAC3-[(1,1-dioxothian-4-yl)methyl]-7-methyl-1H-benzimidazol-2-one
SMILESCc1cccc2c1[nH]c(=O)n2CC1CCS(=O)(=O)CC1
InChIInChI=1S/C14H18N2O3S/c1-10-3-2-4-12-13(10)15-14(17)16(12)9-11-5-7-20(18,19)8-6-11/h2-4,11H,5-9H2,1H3,(H,15,17)
InChIKeyOVJMCMKWXQPJMR-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.46
Rot. Bonds2

About 3-[(1,1-dioxothian-4-yl)methyl]-7-methyl-1H-benzimidazol-2-one

3-[(1,1-dioxothian-4-yl)methyl]-7-methyl-1H-benzimidazol-2-one (PubChem CID 117206250) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-[(1,1-dioxothian-4-yl)methyl]-7-methyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[(1,1-dioxothian-4-yl)methyl]-7-methyl-1H-benzimidazol-2-one
PubChem CID117206250
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name3-[(1,1-dioxothian-4-yl)methyl]-7-methyl-1H-benzimidazol-2-one
SMILESCc1cccc2c1[nH]c(=O)n2CC1CCS(=O)(=O)CC1
InChIInChI=1S/C14H18N2O3S/c1-10-3-2-4-12-13(10)15-14(17)16(12)9-11-5-7-20(18,19)8-6-11/h2-4,11H,5-9H2,1H3,(H,15,17)
InChIKeyOVJMCMKWXQPJMR-UHFFFAOYSA-N
XLogP1.46
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1,1-dioxothian-4-yl)methyl]-6-methyl-1H-benzimidazol-2-one
CID 117207114
7-methyl-3-(thiolan-2-ylmethyl)-1H-benzimidazol-2-one
CID 117206445
7-chloro-3-[(1,1-dioxothian-3-yl)methyl]-1H-benzimidazol-2-one
CID 117206543
3-[(1,1-dioxothian-4-yl)methyl]-6-methoxy-1H-benzimidazol-2-one
CID 117207139
3-(2,2-dimethylpropyl)-7-methyl-1H-benzimidazol-2-one
CID 117206757
7-fluoro-3-(oxan-4-ylmethyl)-1H-benzimidazol-2-one
CID 117206256
1-[(4-methylcyclohexyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541480
3-[(4-hydroxyphenyl)methyl]-7-methyl-1H-benzimidazol-2-one
CID 117206724
3-[(4-fluorophenyl)methyl]-7-methyl-1H-benzimidazol-2-one
CID 117206721
7-methyl-3-[(3-methylphenyl)methyl]-1H-benzimidazol-2-one
CID 117206645
3-(cyclopropylmethyl)-1H-benzimidazol-2-one
CID 57436030
4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]thiane 1,1-dioxide
CID 155975423

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothian-4-yl)methyl]-7-methyl-1H-benzimidazol-2-one?
The IUPAC name of 3-[(1,1-dioxothian-4-yl)methyl]-7-methyl-1H-benzimidazol-2-one (CID 117206250) is 3-[(1,1-dioxothian-4-yl)methyl]-7-methyl-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[(1,1-dioxothian-4-yl)methyl]-7-methyl-1H-benzimidazol-2-one?
The canonical SMILES for 3-[(1,1-dioxothian-4-yl)methyl]-7-methyl-1H-benzimidazol-2-one is Cc1cccc2c1[nH]c(=O)n2CC1CCS(=O)(=O)CC1.
What is the InChIKey of 3-[(1,1-dioxothian-4-yl)methyl]-7-methyl-1H-benzimidazol-2-one?
The InChIKey is OVJMCMKWXQPJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-10-3-2-4-12-13(10)15-14(17)16(12)9-11-5-7-20(18,19)8-6-11/h2-4,11H,5-9H2,1H3,(H,15,17).
What are the key properties of 3-[(1,1-dioxothian-4-yl)methyl]-7-methyl-1H-benzimidazol-2-one?
3-[(1,1-dioxothian-4-yl)methyl]-7-methyl-1H-benzimidazol-2-one has a molecular weight of 294.38 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothian-4-yl)methyl]-7-methyl-1H-benzimidazol-2-one is sourced from PubChem (CID 117206250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).