2-[[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]methyl]thiolane 1,1-dioxide

C14H16BrClN2O2S — CID 81042075

IUPAC2-[[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCCC1Cn1c(CCCl)nc2ccc(Br)cc21
InChIInChI=1S/C14H16BrClN2O2S/c15-10-3-4-12-13(8-10)18(14(17-12)5-6-16)9-11-2-1-7-21(11,19)20/h3-4,8,11H,1-2,5-7,9H2
InChIKeyPSYGCDPAXFEJCN-UHFFFAOYSA-N
MW391.72 g/mol
LogP3.16
Rot. Bonds4

About 2-[[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]methyl]thiolane 1,1-dioxide

2-[[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]methyl]thiolane 1,1-dioxide (PubChem CID 81042075) has the molecular formula C14H16BrClN2O2S and a molecular weight of 391.72 g/mol. Its IUPAC name is 2-[[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name2-[[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]methyl]thiolane 1,1-dioxide
PubChem CID81042075
Molecular FormulaC14H16BrClN2O2S
Molecular Weight391.72 g/mol
Exact Mass389.98
IUPAC Name2-[[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCCC1Cn1c(CCCl)nc2ccc(Br)cc21
InChIInChI=1S/C14H16BrClN2O2S/c15-10-3-4-12-13(8-10)18(14(17-12)5-6-16)9-11-2-1-7-21(11,19)20/h3-4,8,11H,1-2,5-7,9H2
InChIKeyPSYGCDPAXFEJCN-UHFFFAOYSA-N
XLogP3.16
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.72
LogP ≤ 53.16
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

2-[[2-(2-chloroethyl)benzimidazol-1-yl]methyl]thiolane 1,1-dioxide
CID 81040364
6-bromo-2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]benzimidazole
CID 65344877
6-bromo-2-(2-chloroethyl)-1-(2-cyclohexylethyl)benzimidazole
CID 65344662
1-[(1,1-dioxothiolan-2-yl)methyl]-6-fluorobenzimidazol-2-amine
CID 81040051
5-bromo-2-(2-chloroethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole
CID 60855956
6-chloro-2-(2-chloroethyl)-1-(cyclopentylmethyl)benzimidazole
CID 115471068
6-bromo-2-(2-chloroethyl)-1-[(2-chlorophenyl)methyl]benzimidazole
CID 65345066
1-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]-N,N,2-trimethylpropan-2-amine
CID 65346142
5-chloro-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-2-amine
CID 81040515
6-bromo-2-(2-chloroethyl)-1-piperidin-1-ylbenzimidazole
CID 83018928
5-bromo-2-(2-chloroethyl)-1-(2-cyclobutylethyl)benzimidazole
CID 113479132
3-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]-N-methylpropanamide
CID 65346418

Frequently Asked Questions

What is the IUPAC name of 2-[[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]methyl]thiolane 1,1-dioxide?
The IUPAC name of 2-[[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]methyl]thiolane 1,1-dioxide (CID 81042075) is 2-[[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 2-[[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]methyl]thiolane 1,1-dioxide?
The canonical SMILES for 2-[[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]methyl]thiolane 1,1-dioxide is O=S1(=O)CCCC1Cn1c(CCCl)nc2ccc(Br)cc21.
What is the InChIKey of 2-[[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]methyl]thiolane 1,1-dioxide?
The InChIKey is PSYGCDPAXFEJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN2O2S/c15-10-3-4-12-13(8-10)18(14(17-12)5-6-16)9-11-2-1-7-21(11,19)20/h3-4,8,11H,1-2,5-7,9H2.
What are the key properties of 2-[[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]methyl]thiolane 1,1-dioxide?
2-[[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]methyl]thiolane 1,1-dioxide has a molecular weight of 391.72 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 81042075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).