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

C14H17ClN2O2S — CID 81040364

IUPAC2-[[2-(2-chloroethyl)benzimidazol-1-yl]methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCCC1Cn1c(CCCl)nc2ccccc21
InChIInChI=1S/C14H17ClN2O2S/c15-8-7-14-16-12-5-1-2-6-13(12)17(14)10-11-4-3-9-20(11,18)19/h1-2,5-6,11H,3-4,7-10H2
InChIKeyXWMQXNDSHTVLDO-UHFFFAOYSA-N
MW312.82 g/mol
LogP2.39
Rot. Bonds4

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

2-[[2-(2-chloroethyl)benzimidazol-1-yl]methyl]thiolane 1,1-dioxide (PubChem CID 81040364) has the molecular formula C14H17ClN2O2S and a molecular weight of 312.82 g/mol. Its IUPAC name is 2-[[2-(2-chloroethyl)benzimidazol-1-yl]methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name2-[[2-(2-chloroethyl)benzimidazol-1-yl]methyl]thiolane 1,1-dioxide
PubChem CID81040364
Molecular FormulaC14H17ClN2O2S
Molecular Weight312.82 g/mol
Exact Mass312.07
IUPAC Name2-[[2-(2-chloroethyl)benzimidazol-1-yl]methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCCC1Cn1c(CCCl)nc2ccccc21
InChIInChI=1S/C14H17ClN2O2S/c15-8-7-14-16-12-5-1-2-6-13(12)17(14)10-11-4-3-9-20(11,18)19/h1-2,5-6,11H,3-4,7-10H2
InChIKeyXWMQXNDSHTVLDO-UHFFFAOYSA-N
XLogP2.39
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 52.39
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-[[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]methyl]thiolane 1,1-dioxide
CID 81042075
2-(2-chloroethyl)-1-(oxan-4-ylmethyl)benzimidazole
CID 63713165
1-(1,1-dioxothiolan-2-yl)-N-[(1-ethylbenzimidazol-2-yl)methyl]methanamine
CID 81043351
2-[[2-(2-methoxyethyl)imidazo[4,5-b]pyridin-3-yl]methyl]thiolane 1,1-dioxide
CID 117159890
1-(1,1-dioxothiolan-2-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine
CID 81038373
1-[(1,1-dioxothiolan-2-yl)methyl]-5-iodobenzimidazol-2-amine
CID 81040834
4-chloro-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-2-amine
CID 104837221
2-cyclopropyl-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-5-amine
CID 81042244
2-[1-(cyclopropylmethyl)benzimidazol-2-yl]ethanamine
CID 63637024
2-(2-chloroethyl)-1-(4-methylcyclohexyl)benzimidazole
CID 43666622
1-[(1,1-dioxothiolan-2-yl)methyl]-6-fluorobenzimidazol-2-amine
CID 81040051
2-(2-chloroethyl)-1-(2-methylcyclopropyl)benzimidazole
CID 62409588

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-chloroethyl)benzimidazol-1-yl]methyl]thiolane 1,1-dioxide?
The IUPAC name of 2-[[2-(2-chloroethyl)benzimidazol-1-yl]methyl]thiolane 1,1-dioxide (CID 81040364) is 2-[[2-(2-chloroethyl)benzimidazol-1-yl]methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 2-[[2-(2-chloroethyl)benzimidazol-1-yl]methyl]thiolane 1,1-dioxide?
The canonical SMILES for 2-[[2-(2-chloroethyl)benzimidazol-1-yl]methyl]thiolane 1,1-dioxide is O=S1(=O)CCCC1Cn1c(CCCl)nc2ccccc21.
What is the InChIKey of 2-[[2-(2-chloroethyl)benzimidazol-1-yl]methyl]thiolane 1,1-dioxide?
The InChIKey is XWMQXNDSHTVLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2S/c15-8-7-14-16-12-5-1-2-6-13(12)17(14)10-11-4-3-9-20(11,18)19/h1-2,5-6,11H,3-4,7-10H2.
What are the key properties of 2-[[2-(2-chloroethyl)benzimidazol-1-yl]methyl]thiolane 1,1-dioxide?
2-[[2-(2-chloroethyl)benzimidazol-1-yl]methyl]thiolane 1,1-dioxide has a molecular weight of 312.82 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-chloroethyl)benzimidazol-1-yl]methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 81040364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).