6-chloro-3-(thiolan-2-ylmethyl)-1H-benzimidazol-2-one

C12H13ClN2OS — CID 117207296

IUPAC6-chloro-3-(thiolan-2-ylmethyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(Cl)ccc2n1CC1CCCS1
InChIInChI=1S/C12H13ClN2OS/c13-8-3-4-11-10(6-8)14-12(16)15(11)7-9-2-1-5-17-9/h3-4,6,9H,1-2,5,7H2,(H,14,16)
InChIKeyWWHFNFRMHBFGNF-UHFFFAOYSA-N
MW268.77 g/mol
LogP2.88
Rot. Bonds2

About 6-chloro-3-(thiolan-2-ylmethyl)-1H-benzimidazol-2-one

6-chloro-3-(thiolan-2-ylmethyl)-1H-benzimidazol-2-one (PubChem CID 117207296) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is 6-chloro-3-(thiolan-2-ylmethyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-chloro-3-(thiolan-2-ylmethyl)-1H-benzimidazol-2-one
PubChem CID117207296
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name6-chloro-3-(thiolan-2-ylmethyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(Cl)ccc2n1CC1CCCS1
InChIInChI=1S/C12H13ClN2OS/c13-8-3-4-11-10(6-8)14-12(16)15(11)7-9-2-1-5-17-9/h3-4,6,9H,1-2,5,7H2,(H,14,16)
InChIKeyWWHFNFRMHBFGNF-UHFFFAOYSA-N
XLogP2.88
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(thian-2-ylmethyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117207320
6-chloro-3-(oxan-3-ylmethyl)-1H-benzimidazol-2-one
CID 117207372
6-chloro-3-(2-hydroxyethyl)-1H-benzimidazol-2-one
CID 21424819
6-chloro-3-ethyl-1H-benzimidazol-2-one
CID 19437881
6-chloro-3-[(4-chlorophenyl)methyl]-1H-benzimidazol-2-one
CID 117207534
5-chloro-2-(chloromethyl)-1-(thiolan-2-ylmethyl)benzimidazole
CID 80585864
6-methyl-3-(thiolan-2-ylmethyl)-1H-benzimidazole-2-thione
CID 80585764
7-methyl-3-(thiolan-2-ylmethyl)-1H-benzimidazol-2-one
CID 117206445
3-(thiolan-2-ylmethyl)-7-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117206434
5-chloro-3-[(1-ethylpiperidin-2-yl)methyl]-1H-benzimidazol-2-one
CID 117208083
6-chloro-5-fluoro-3-(thian-2-ylmethyl)-1H-benzimidazole-2-thione
CID 80612912
6-fluoro-3-(thiolan-3-ylmethyl)-1H-benzimidazol-2-one
CID 117207085

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(thiolan-2-ylmethyl)-1H-benzimidazol-2-one?
The IUPAC name of 6-chloro-3-(thiolan-2-ylmethyl)-1H-benzimidazol-2-one (CID 117207296) is 6-chloro-3-(thiolan-2-ylmethyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 6-chloro-3-(thiolan-2-ylmethyl)-1H-benzimidazol-2-one?
The canonical SMILES for 6-chloro-3-(thiolan-2-ylmethyl)-1H-benzimidazol-2-one is O=c1[nH]c2cc(Cl)ccc2n1CC1CCCS1.
What is the InChIKey of 6-chloro-3-(thiolan-2-ylmethyl)-1H-benzimidazol-2-one?
The InChIKey is WWHFNFRMHBFGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c13-8-3-4-11-10(6-8)14-12(16)15(11)7-9-2-1-5-17-9/h3-4,6,9H,1-2,5,7H2,(H,14,16).
What are the key properties of 6-chloro-3-(thiolan-2-ylmethyl)-1H-benzimidazol-2-one?
6-chloro-3-(thiolan-2-ylmethyl)-1H-benzimidazol-2-one has a molecular weight of 268.77 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(thiolan-2-ylmethyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 117207296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).