5,6-dichloro-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-benzimidazole-2-thione

C13H12Cl2N2OS — CID 80719944

IUPAC5,6-dichloro-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(Cl)c(Cl)cc2n1C1CC2CCC1O2
InChIInChI=1S/C13H12Cl2N2OS/c14-7-4-9-10(5-8(7)15)17(13(19)16-9)11-3-6-1-2-12(11)18-6/h4-6,11-12H,1-3H2,(H,16,19)
InChIKeyORLBCDWGSMLBOG-UHFFFAOYSA-N
MW315.23 g/mol
LogP4.50
Rot. Bonds1

About 5,6-dichloro-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-benzimidazole-2-thione

5,6-dichloro-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-benzimidazole-2-thione (PubChem CID 80719944) has the molecular formula C13H12Cl2N2OS and a molecular weight of 315.23 g/mol. Its IUPAC name is 5,6-dichloro-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5,6-dichloro-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-benzimidazole-2-thione
PubChem CID80719944
Molecular FormulaC13H12Cl2N2OS
Molecular Weight315.23 g/mol
Exact Mass314.00
IUPAC Name5,6-dichloro-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(Cl)c(Cl)cc2n1C1CC2CCC1O2
InChIInChI=1S/C13H12Cl2N2OS/c14-7-4-9-10(5-8(7)15)17(13(19)16-9)11-3-6-1-2-12(11)18-6/h4-6,11-12H,1-3H2,(H,16,19)
InChIKeyORLBCDWGSMLBOG-UHFFFAOYSA-N
XLogP4.50
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5,6-dichloro-3-(3-methoxycyclobutyl)-1H-benzimidazole-2-thione
CID 114119769
5,6-dichloro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine
CID 80720938
5-methoxy-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 115322027
5,6-dichloro-2-(1-chloroethyl)-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole
CID 80716074
[2,3-diacetyloxy-4-(5,6-dichloro-2-sulfanylidene-3H-benzimidazol-1-yl)cyclopentyl]methyl acetate
CID 54392425
3-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 80720519
5,6-dimethyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 80715795
5,6-dichloro-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione
CID 3001763
5,6-dichloro-3-[(2R,3S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione
CID 91232511
3-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-1,2,4-triazole-5-thione
CID 80720761
6-chloro-3-cyclobutyl-5-fluoro-1H-benzimidazole-2-thione
CID 66078664
6-methoxy-9-(7-oxabicyclo[2.2.1]heptan-2-yl)-7H-purine-8-thione
CID 80719424

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 5,6-dichloro-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-benzimidazole-2-thione (CID 80719944) is 5,6-dichloro-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5,6-dichloro-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5,6-dichloro-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-benzimidazole-2-thione is S=c1[nH]c2cc(Cl)c(Cl)cc2n1C1CC2CCC1O2.
What is the InChIKey of 5,6-dichloro-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-benzimidazole-2-thione?
The InChIKey is ORLBCDWGSMLBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2OS/c14-7-4-9-10(5-8(7)15)17(13(19)16-9)11-3-6-1-2-12(11)18-6/h4-6,11-12H,1-3H2,(H,16,19).
What are the key properties of 5,6-dichloro-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-benzimidazole-2-thione?
5,6-dichloro-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-benzimidazole-2-thione has a molecular weight of 315.23 g/mol, XLogP of 4.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 80719944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).