7-chloro-3-[(1,1-dioxothian-3-yl)methyl]-1H-benzimidazol-2-one

C13H15ClN2O3S — CID 117206543

IUPAC7-chloro-3-[(1,1-dioxothian-3-yl)methyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2c(Cl)cccc2n1CC1CCCS(=O)(=O)C1
InChIInChI=1S/C13H15ClN2O3S/c14-10-4-1-5-11-12(10)15-13(17)16(11)7-9-3-2-6-20(18,19)8-9/h1,4-5,9H,2-3,6-8H2,(H,15,17)
InChIKeyGVDHLPDSCNZCFB-UHFFFAOYSA-N
MW314.79 g/mol
LogP1.81
Rot. Bonds2

About 7-chloro-3-[(1,1-dioxothian-3-yl)methyl]-1H-benzimidazol-2-one

7-chloro-3-[(1,1-dioxothian-3-yl)methyl]-1H-benzimidazol-2-one (PubChem CID 117206543) has the molecular formula C13H15ClN2O3S and a molecular weight of 314.79 g/mol. Its IUPAC name is 7-chloro-3-[(1,1-dioxothian-3-yl)methyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name7-chloro-3-[(1,1-dioxothian-3-yl)methyl]-1H-benzimidazol-2-one
PubChem CID117206543
Molecular FormulaC13H15ClN2O3S
Molecular Weight314.79 g/mol
Exact Mass314.05
IUPAC Name7-chloro-3-[(1,1-dioxothian-3-yl)methyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2c(Cl)cccc2n1CC1CCCS(=O)(=O)C1
InChIInChI=1S/C13H15ClN2O3S/c14-10-4-1-5-11-12(10)15-13(17)16(11)7-9-3-2-6-20(18,19)8-9/h1,4-5,9H,2-3,6-8H2,(H,15,17)
InChIKeyGVDHLPDSCNZCFB-UHFFFAOYSA-N
XLogP1.81
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1,1-dioxothian-4-yl)methyl]-7-methyl-1H-benzimidazol-2-one
CID 117206250
2-(4-chloro-2-oxo-3H-benzimidazol-1-yl)acetaldehyde
CID 83834899
7-chloro-3-[(3-chlorophenyl)methyl]-1H-benzimidazol-2-one
CID 117206660
7-fluoro-3-(oxan-4-ylmethyl)-1H-benzimidazol-2-one
CID 117206256
7-methoxy-3-(oxan-3-ylmethyl)-1H-benzimidazol-2-one
CID 117206556
7-chloro-3-(oxan-3-yl)-1H-benzimidazol-2-one
CID 117206304
(6R)-6-benzyl-3-[(1,1-dioxothian-3-yl)methyl]-1,3-diazinane-2,4-dione
CID 167785452
7-chloro-3-(oxolan-3-yl)-1H-benzimidazol-2-one
CID 117206130
3-(cyclopropylmethyl)-1H-benzimidazol-2-one
CID 57436030
1-[(4-methylcyclohexyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541480
(3S)-3-[[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]methyl]thiolane 1,1-dioxide
CID 124889907
7-methyl-3-(thiolan-2-ylmethyl)-1H-benzimidazol-2-one
CID 117206445

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[(1,1-dioxothian-3-yl)methyl]-1H-benzimidazol-2-one?
The IUPAC name of 7-chloro-3-[(1,1-dioxothian-3-yl)methyl]-1H-benzimidazol-2-one (CID 117206543) is 7-chloro-3-[(1,1-dioxothian-3-yl)methyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 7-chloro-3-[(1,1-dioxothian-3-yl)methyl]-1H-benzimidazol-2-one?
The canonical SMILES for 7-chloro-3-[(1,1-dioxothian-3-yl)methyl]-1H-benzimidazol-2-one is O=c1[nH]c2c(Cl)cccc2n1CC1CCCS(=O)(=O)C1.
What is the InChIKey of 7-chloro-3-[(1,1-dioxothian-3-yl)methyl]-1H-benzimidazol-2-one?
The InChIKey is GVDHLPDSCNZCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3S/c14-10-4-1-5-11-12(10)15-13(17)16(11)7-9-3-2-6-20(18,19)8-9/h1,4-5,9H,2-3,6-8H2,(H,15,17).
What are the key properties of 7-chloro-3-[(1,1-dioxothian-3-yl)methyl]-1H-benzimidazol-2-one?
7-chloro-3-[(1,1-dioxothian-3-yl)methyl]-1H-benzimidazol-2-one has a molecular weight of 314.79 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[(1,1-dioxothian-3-yl)methyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 117206543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).