5-methoxy-3-(thiolan-3-yl)-1H-benzimidazol-2-one

C12H14N2O2S — CID 117207767

IUPAC5-methoxy-3-(thiolan-3-yl)-1H-benzimidazol-2-one
SMILESCOc1ccc2[nH]c(=O)n(C3CCSC3)c2c1
InChIInChI=1S/C12H14N2O2S/c1-16-9-2-3-10-11(6-9)14(12(15)13-10)8-4-5-17-7-8/h2-3,6,8H,4-5,7H2,1H3,(H,13,15)
InChIKeyXESPJODOJGROFK-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.02
Rot. Bonds2

About 5-methoxy-3-(thiolan-3-yl)-1H-benzimidazol-2-one

5-methoxy-3-(thiolan-3-yl)-1H-benzimidazol-2-one (PubChem CID 117207767) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 5-methoxy-3-(thiolan-3-yl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5-methoxy-3-(thiolan-3-yl)-1H-benzimidazol-2-one
PubChem CID117207767
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name5-methoxy-3-(thiolan-3-yl)-1H-benzimidazol-2-one
SMILESCOc1ccc2[nH]c(=O)n(C3CCSC3)c2c1
InChIInChI=1S/C12H14N2O2S/c1-16-9-2-3-10-11(6-9)14(12(15)13-10)8-4-5-17-7-8/h2-3,6,8H,4-5,7H2,1H3,(H,13,15)
InChIKeyXESPJODOJGROFK-UHFFFAOYSA-N
XLogP2.02
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-methoxy-3-(thian-3-yl)-1H-benzimidazol-2-one
CID 117207920
5-methoxy-3-piperidin-4-yl-1H-benzimidazol-2-one
CID 22928792
6-hydroxy-3-(thiolan-3-yl)-1H-benzimidazol-2-one
CID 117207033
3-(1-ethylpiperidin-4-yl)-6-methoxy-1H-benzimidazol-2-one
CID 117207067
4-hydroxy-3-(thiolan-3-yl)-1H-benzimidazol-2-one
CID 117208560
7-chloro-3-(thiolan-3-yl)-1H-quinazoline-2,4-dione
CID 117261485
7-fluoro-3-(thiolan-3-yl)-1H-benzimidazol-2-one
CID 117206134
5-(4-fluorophenoxy)-3-(4-hydroxycyclohexyl)-1H-benzimidazol-2-one
CID 142429531
6-methoxy-3-(1-methylpiperidin-4-yl)-1H-quinazoline-2,4-dione
CID 117261267
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 6-methoxy-2-oxo-3H-benzimidazole-1-carboxylate
CID 14762833
5-methoxy-3-(5-methylthiophen-2-yl)-1H-benzimidazol-2-one
CID 117208184
5-methoxy-3-(oxan-2-ylmethyl)-1H-benzimidazol-2-one
CID 117208086

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-(thiolan-3-yl)-1H-benzimidazol-2-one?
The IUPAC name of 5-methoxy-3-(thiolan-3-yl)-1H-benzimidazol-2-one (CID 117207767) is 5-methoxy-3-(thiolan-3-yl)-1H-benzimidazol-2-one.
What is the SMILES notation for 5-methoxy-3-(thiolan-3-yl)-1H-benzimidazol-2-one?
The canonical SMILES for 5-methoxy-3-(thiolan-3-yl)-1H-benzimidazol-2-one is COc1ccc2[nH]c(=O)n(C3CCSC3)c2c1.
What is the InChIKey of 5-methoxy-3-(thiolan-3-yl)-1H-benzimidazol-2-one?
The InChIKey is XESPJODOJGROFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-16-9-2-3-10-11(6-9)14(12(15)13-10)8-4-5-17-7-8/h2-3,6,8H,4-5,7H2,1H3,(H,13,15).
What are the key properties of 5-methoxy-3-(thiolan-3-yl)-1H-benzimidazol-2-one?
5-methoxy-3-(thiolan-3-yl)-1H-benzimidazol-2-one has a molecular weight of 250.32 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-(thiolan-3-yl)-1H-benzimidazol-2-one is sourced from PubChem (CID 117207767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).