3-(1,1-dioxothian-3-yl)-6-fluoro-1H-benzimidazol-2-one

C12H13FN2O3S — CID 117207164

IUPAC3-(1,1-dioxothian-3-yl)-6-fluoro-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(F)ccc2n1C1CCCS(=O)(=O)C1
InChIInChI=1S/C12H13FN2O3S/c13-8-3-4-11-10(6-8)14-12(16)15(11)9-2-1-5-19(17,18)7-9/h3-4,6,9H,1-2,5,7H2,(H,14,16)
InChIKeyQZDUIJAKOIUKMW-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.22
Rot. Bonds1

About 3-(1,1-dioxothian-3-yl)-6-fluoro-1H-benzimidazol-2-one

3-(1,1-dioxothian-3-yl)-6-fluoro-1H-benzimidazol-2-one (PubChem CID 117207164) has the molecular formula C12H13FN2O3S and a molecular weight of 284.31 g/mol. Its IUPAC name is 3-(1,1-dioxothian-3-yl)-6-fluoro-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-(1,1-dioxothian-3-yl)-6-fluoro-1H-benzimidazol-2-one
PubChem CID117207164
Molecular FormulaC12H13FN2O3S
Molecular Weight284.31 g/mol
Exact Mass284.06
IUPAC Name3-(1,1-dioxothian-3-yl)-6-fluoro-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(F)ccc2n1C1CCCS(=O)(=O)C1
InChIInChI=1S/C12H13FN2O3S/c13-8-3-4-11-10(6-8)14-12(16)15(11)9-2-1-5-19(17,18)7-9/h3-4,6,9H,1-2,5,7H2,(H,14,16)
InChIKeyQZDUIJAKOIUKMW-UHFFFAOYSA-N
XLogP1.22
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothian-3-yl)-6-fluoro-1H-benzimidazol-2-one?
The IUPAC name of 3-(1,1-dioxothian-3-yl)-6-fluoro-1H-benzimidazol-2-one (CID 117207164) is 3-(1,1-dioxothian-3-yl)-6-fluoro-1H-benzimidazol-2-one.
What is the SMILES notation for 3-(1,1-dioxothian-3-yl)-6-fluoro-1H-benzimidazol-2-one?
The canonical SMILES for 3-(1,1-dioxothian-3-yl)-6-fluoro-1H-benzimidazol-2-one is O=c1[nH]c2cc(F)ccc2n1C1CCCS(=O)(=O)C1.
What is the InChIKey of 3-(1,1-dioxothian-3-yl)-6-fluoro-1H-benzimidazol-2-one?
The InChIKey is QZDUIJAKOIUKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3S/c13-8-3-4-11-10(6-8)14-12(16)15(11)9-2-1-5-19(17,18)7-9/h3-4,6,9H,1-2,5,7H2,(H,14,16).
What are the key properties of 3-(1,1-dioxothian-3-yl)-6-fluoro-1H-benzimidazol-2-one?
3-(1,1-dioxothian-3-yl)-6-fluoro-1H-benzimidazol-2-one has a molecular weight of 284.31 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothian-3-yl)-6-fluoro-1H-benzimidazol-2-one is sourced from PubChem (CID 117207164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).