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

C13H16N2O2S — CID 117207920

IUPAC5-methoxy-3-(thian-3-yl)-1H-benzimidazol-2-one
SMILESCOc1ccc2[nH]c(=O)n(C3CCCSC3)c2c1
InChIInChI=1S/C13H16N2O2S/c1-17-10-4-5-11-12(7-10)15(13(16)14-11)9-3-2-6-18-8-9/h4-5,7,9H,2-3,6,8H2,1H3,(H,14,16)
InChIKeyWXUZCVKUWDCBPA-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.41
Rot. Bonds2

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

5-methoxy-3-(thian-3-yl)-1H-benzimidazol-2-one (PubChem CID 117207920) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 5-methoxy-3-(thian-3-yl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5-methoxy-3-(thian-3-yl)-1H-benzimidazol-2-one
PubChem CID117207920
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name5-methoxy-3-(thian-3-yl)-1H-benzimidazol-2-one
SMILESCOc1ccc2[nH]c(=O)n(C3CCCSC3)c2c1
InChIInChI=1S/C13H16N2O2S/c1-17-10-4-5-11-12(7-10)15(13(16)14-11)9-3-2-6-18-8-9/h4-5,7,9H,2-3,6,8H2,1H3,(H,14,16)
InChIKeyWXUZCVKUWDCBPA-UHFFFAOYSA-N
XLogP2.41
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-(thian-3-yl)-1H-benzimidazol-2-one?
The IUPAC name of 5-methoxy-3-(thian-3-yl)-1H-benzimidazol-2-one (CID 117207920) is 5-methoxy-3-(thian-3-yl)-1H-benzimidazol-2-one.
What is the SMILES notation for 5-methoxy-3-(thian-3-yl)-1H-benzimidazol-2-one?
The canonical SMILES for 5-methoxy-3-(thian-3-yl)-1H-benzimidazol-2-one is COc1ccc2[nH]c(=O)n(C3CCCSC3)c2c1.
What is the InChIKey of 5-methoxy-3-(thian-3-yl)-1H-benzimidazol-2-one?
The InChIKey is WXUZCVKUWDCBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-17-10-4-5-11-12(7-10)15(13(16)14-11)9-3-2-6-18-8-9/h4-5,7,9H,2-3,6,8H2,1H3,(H,14,16).
What are the key properties of 5-methoxy-3-(thian-3-yl)-1H-benzimidazol-2-one?
5-methoxy-3-(thian-3-yl)-1H-benzimidazol-2-one has a molecular weight of 264.35 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-(thian-3-yl)-1H-benzimidazol-2-one is sourced from PubChem (CID 117207920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).