3-[[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]methyl]thiolane 1,1-dioxide

C13H13BrClFN2O2S — CID 66087321

IUPAC3-[[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(Cn2c(CCl)nc3cc(Br)c(F)cc32)C1
InChIInChI=1S/C13H13BrClFN2O2S/c14-9-3-11-12(4-10(9)16)18(13(5-15)17-11)6-8-1-2-21(19,20)7-8/h3-4,8H,1-2,5-7H2
InChIKeyNKNOHAONEPMPAS-UHFFFAOYSA-N
MW395.68 g/mol
LogP3.11
Rot. Bonds3

About 3-[[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]methyl]thiolane 1,1-dioxide

3-[[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]methyl]thiolane 1,1-dioxide (PubChem CID 66087321) has the molecular formula C13H13BrClFN2O2S and a molecular weight of 395.68 g/mol. Its IUPAC name is 3-[[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]methyl]thiolane 1,1-dioxide
PubChem CID66087321
Molecular FormulaC13H13BrClFN2O2S
Molecular Weight395.68 g/mol
Exact Mass393.96
IUPAC Name3-[[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(Cn2c(CCl)nc3cc(Br)c(F)cc32)C1
InChIInChI=1S/C13H13BrClFN2O2S/c14-9-3-11-12(4-10(9)16)18(13(5-15)17-11)6-8-1-2-21(19,20)7-8/h3-4,8H,1-2,5-7H2
InChIKeyNKNOHAONEPMPAS-UHFFFAOYSA-N
XLogP3.11
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.68
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(chloromethyl)-1-(cyclobutylmethyl)-6-fluorobenzimidazole
CID 66088881
5-bromo-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole
CID 66086361
5-bromo-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-3-yl)methyl]benzimidazole
CID 66086549
5-bromo-2-(2-chloroethyl)-1-(cyclopentylmethyl)-6-fluorobenzimidazole
CID 66088505
2-(chloromethyl)-3-[(1,1-dioxothiolan-3-yl)methyl]quinazolin-4-one
CID 62131284
5-bromo-2-(chloromethyl)-6-fluoro-1-[(1-methylcyclopentyl)methyl]benzimidazole
CID 66087529
6-bromo-2-(chloromethyl)-1-(2-cyclopentylethyl)-5-fluorobenzimidazole
CID 116738831
5-bromo-2-(chloromethyl)-6-fluoro-1-(1-methylpiperidin-3-yl)benzimidazole
CID 66086538
5-bromo-3-[(1,1-dioxothiolan-3-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 116737668
3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-cyclopropylpropanamide
CID 79377835
4-[2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]thiomorpholine
CID 106326521
2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylacetamide
CID 66088312

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]methyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]methyl]thiolane 1,1-dioxide (CID 66087321) is 3-[[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]methyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]methyl]thiolane 1,1-dioxide is O=S1(=O)CCC(Cn2c(CCl)nc3cc(Br)c(F)cc32)C1.
What is the InChIKey of 3-[[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]methyl]thiolane 1,1-dioxide?
The InChIKey is NKNOHAONEPMPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClFN2O2S/c14-9-3-11-12(4-10(9)16)18(13(5-15)17-11)6-8-1-2-21(19,20)7-8/h3-4,8H,1-2,5-7H2.
What are the key properties of 3-[[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]methyl]thiolane 1,1-dioxide?
3-[[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]methyl]thiolane 1,1-dioxide has a molecular weight of 395.68 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 66087321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).