5-chloro-3-(1,1-dioxothian-3-yl)-1H-benzimidazol-2-one

C12H13ClN2O3S — CID 117207903

IUPAC5-chloro-3-(1,1-dioxothian-3-yl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccc(Cl)cc2n1C1CCCS(=O)(=O)C1
InChIInChI=1S/C12H13ClN2O3S/c13-8-3-4-10-11(6-8)15(12(16)14-10)9-2-1-5-19(17,18)7-9/h3-4,6,9H,1-2,5,7H2,(H,14,16)
InChIKeyDHAZCANOZNJNQA-UHFFFAOYSA-N
MW300.77 g/mol
LogP1.73
Rot. Bonds1

About 5-chloro-3-(1,1-dioxothian-3-yl)-1H-benzimidazol-2-one

5-chloro-3-(1,1-dioxothian-3-yl)-1H-benzimidazol-2-one (PubChem CID 117207903) has the molecular formula C12H13ClN2O3S and a molecular weight of 300.77 g/mol. Its IUPAC name is 5-chloro-3-(1,1-dioxothian-3-yl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5-chloro-3-(1,1-dioxothian-3-yl)-1H-benzimidazol-2-one
PubChem CID117207903
Molecular FormulaC12H13ClN2O3S
Molecular Weight300.77 g/mol
Exact Mass300.03
IUPAC Name5-chloro-3-(1,1-dioxothian-3-yl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccc(Cl)cc2n1C1CCCS(=O)(=O)C1
InChIInChI=1S/C12H13ClN2O3S/c13-8-3-4-10-11(6-8)15(12(16)14-10)9-2-1-5-19(17,18)7-9/h3-4,6,9H,1-2,5,7H2,(H,14,16)
InChIKeyDHAZCANOZNJNQA-UHFFFAOYSA-N
XLogP1.73
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,1-dioxothiolan-3-yl)-5-hydroxy-1H-benzimidazol-2-one
CID 117207764
3-(1,1-dioxothian-3-yl)-6-fluoro-1H-benzimidazol-2-one
CID 117207164
3-(1,1-dioxothian-3-yl)-4-hydroxy-1H-benzimidazol-2-one
CID 117208714
4-chloro-3-(1,1-dioxothiolan-3-yl)-1H-benzimidazol-2-one
CID 117208544
3-(4-aminocyclohexyl)-6-chloro-1H-benzimidazol-2-one;hydrochloride
CID 118292535
6-chloro-3-(oxan-3-yl)-1H-benzimidazol-2-one
CID 117207162
6-chloro-3-cyclobutyl-1H-quinazoline-2,4-dione
CID 117261427
5-chloro-3-(1,1-dioxothiolan-3-yl)-1H-quinazoline-2,4-dione
CID 117260913
6-chloro-3-piperidin-4-yl-1H-benzimidazol-2-one;hydrobromide
CID 70537571
5-chloro-3-(1-ethylpyrrolidin-2-yl)-1H-benzimidazol-2-one
CID 117207957
3-cyclohexyl-5-fluoro-1H-benzimidazol-2-one
CID 117208462
3-(1,1-dioxothian-4-yl)-6-hydroxy-1H-benzimidazol-2-one
CID 117207061

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(1,1-dioxothian-3-yl)-1H-benzimidazol-2-one?
The IUPAC name of 5-chloro-3-(1,1-dioxothian-3-yl)-1H-benzimidazol-2-one (CID 117207903) is 5-chloro-3-(1,1-dioxothian-3-yl)-1H-benzimidazol-2-one.
What is the SMILES notation for 5-chloro-3-(1,1-dioxothian-3-yl)-1H-benzimidazol-2-one?
The canonical SMILES for 5-chloro-3-(1,1-dioxothian-3-yl)-1H-benzimidazol-2-one is O=c1[nH]c2ccc(Cl)cc2n1C1CCCS(=O)(=O)C1.
What is the InChIKey of 5-chloro-3-(1,1-dioxothian-3-yl)-1H-benzimidazol-2-one?
The InChIKey is DHAZCANOZNJNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3S/c13-8-3-4-10-11(6-8)15(12(16)14-10)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 5-chloro-3-(1,1-dioxothian-3-yl)-1H-benzimidazol-2-one?
5-chloro-3-(1,1-dioxothian-3-yl)-1H-benzimidazol-2-one has a molecular weight of 300.77 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(1,1-dioxothian-3-yl)-1H-benzimidazol-2-one is sourced from PubChem (CID 117207903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).