3-[(1,1-dioxothian-4-yl)methyl]-6-methyl-1H-benzimidazol-2-one

C14H18N2O3S — CID 117207114

IUPAC3-[(1,1-dioxothian-4-yl)methyl]-6-methyl-1H-benzimidazol-2-one
SMILESCc1ccc2c(c1)[nH]c(=O)n2CC1CCS(=O)(=O)CC1
InChIInChI=1S/C14H18N2O3S/c1-10-2-3-13-12(8-10)15-14(17)16(13)9-11-4-6-20(18,19)7-5-11/h2-3,8,11H,4-7,9H2,1H3,(H,15,17)
InChIKeyTUHBBSVBDNTMEE-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.46
Rot. Bonds2

About 3-[(1,1-dioxothian-4-yl)methyl]-6-methyl-1H-benzimidazol-2-one

3-[(1,1-dioxothian-4-yl)methyl]-6-methyl-1H-benzimidazol-2-one (PubChem CID 117207114) 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]-6-methyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[(1,1-dioxothian-4-yl)methyl]-6-methyl-1H-benzimidazol-2-one
PubChem CID117207114
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name3-[(1,1-dioxothian-4-yl)methyl]-6-methyl-1H-benzimidazol-2-one
SMILESCc1ccc2c(c1)[nH]c(=O)n2CC1CCS(=O)(=O)CC1
InChIInChI=1S/C14H18N2O3S/c1-10-2-3-13-12(8-10)15-14(17)16(13)9-11-4-6-20(18,19)7-5-11/h2-3,8,11H,4-7,9H2,1H3,(H,15,17)
InChIKeyTUHBBSVBDNTMEE-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-methoxy-1H-benzimidazol-2-one
CID 117207139
3-[(1-ethylpiperidin-4-yl)methyl]-6-methyl-1H-benzimidazol-2-one
CID 117207118
6-methyl-3-[(1-methylpiperidin-3-yl)methyl]-1H-benzimidazol-2-one
CID 117207368
3-[(1,1-dioxothian-4-yl)methyl]-7-methyl-1H-benzimidazol-2-one
CID 117206250
3-[(1-ethylpiperidin-4-yl)methyl]-5-methyl-1H-benzimidazol-2-one
CID 117207857
5-methyl-3-[(1-propan-2-ylpiperidin-4-yl)methyl]-1H-benzimidazol-2-one
CID 117207858
3-(cyclopropylmethyl)-1H-benzimidazol-2-one
CID 57436030
3-(3-ethoxypropyl)-6-methyl-1H-benzimidazol-2-one
CID 139627865
3-butyl-6-methyl-1H-benzimidazol-2-one
CID 139627859
3-(2-methoxyethyl)-6-methyl-1H-benzimidazol-2-one
CID 59144622
6-methyl-3-(1-methylpyrrolidin-3-yl)-1H-benzimidazol-2-one
CID 117207011
3-(piperidin-4-ylmethyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117207111

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothian-4-yl)methyl]-6-methyl-1H-benzimidazol-2-one?
The IUPAC name of 3-[(1,1-dioxothian-4-yl)methyl]-6-methyl-1H-benzimidazol-2-one (CID 117207114) is 3-[(1,1-dioxothian-4-yl)methyl]-6-methyl-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[(1,1-dioxothian-4-yl)methyl]-6-methyl-1H-benzimidazol-2-one?
The canonical SMILES for 3-[(1,1-dioxothian-4-yl)methyl]-6-methyl-1H-benzimidazol-2-one is Cc1ccc2c(c1)[nH]c(=O)n2CC1CCS(=O)(=O)CC1.
What is the InChIKey of 3-[(1,1-dioxothian-4-yl)methyl]-6-methyl-1H-benzimidazol-2-one?
The InChIKey is TUHBBSVBDNTMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-10-2-3-13-12(8-10)15-14(17)16(13)9-11-4-6-20(18,19)7-5-11/h2-3,8,11H,4-7,9H2,1H3,(H,15,17).
What are the key properties of 3-[(1,1-dioxothian-4-yl)methyl]-6-methyl-1H-benzimidazol-2-one?
3-[(1,1-dioxothian-4-yl)methyl]-6-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]-6-methyl-1H-benzimidazol-2-one is sourced from PubChem (CID 117207114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).