4-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]thiane 1,1-dioxide

C15H19ClN2O2S — CID 115553043

IUPAC4-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]thiane 1,1-dioxide
SMILESCc1cccc2nc(C(C)Cl)n(C3CCS(=O)(=O)CC3)c12
InChIInChI=1S/C15H19ClN2O2S/c1-10-4-3-5-13-14(10)18(15(17-13)11(2)16)12-6-8-21(19,20)9-7-12/h3-5,11-12H,6-9H2,1-2H3
InChIKeyLGEPPSXQUOGFLI-UHFFFAOYSA-N
MW326.85 g/mol
LogP3.39
Rot. Bonds2

About 4-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]thiane 1,1-dioxide

4-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]thiane 1,1-dioxide (PubChem CID 115553043) has the molecular formula C15H19ClN2O2S and a molecular weight of 326.85 g/mol. Its IUPAC name is 4-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]thiane 1,1-dioxide
PubChem CID115553043
Molecular FormulaC15H19ClN2O2S
Molecular Weight326.85 g/mol
Exact Mass326.09
IUPAC Name4-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]thiane 1,1-dioxide
SMILESCc1cccc2nc(C(C)Cl)n(C3CCS(=O)(=O)CC3)c12
InChIInChI=1S/C15H19ClN2O2S/c1-10-4-3-5-13-14(10)18(15(17-13)11(2)16)12-6-8-21(19,20)9-7-12/h3-5,11-12H,6-9H2,1-2H3
InChIKeyLGEPPSXQUOGFLI-UHFFFAOYSA-N
XLogP3.39
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.85
LogP ≤ 53.39
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-(1-chloroethyl)-1-(3,4-dimethylcyclohexyl)-7-methylbenzimidazole
CID 115553608
4-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide
CID 79294292
7-chloro-2-(1-chloroethyl)-1-cyclopropylbenzimidazole
CID 43666432
2-(1-cyclopropyl-7-methylbenzimidazol-2-yl)propan-1-amine
CID 83858278
7-chloro-2-(1-chloroethyl)-1-cycloheptylbenzimidazole
CID 43667424
3-[2-(1-chloroethyl)benzimidazol-1-yl]thiolane 1,1-dioxide
CID 43666253
4-[2-(1-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide
CID 79278162
1-(1,1-dioxothiolan-3-yl)-7-methylbenzimidazol-2-amine
CID 115552160
2-(1-chloroethyl)-1-(3,5-dichlorophenyl)-7-methylbenzimidazole
CID 115552926
(1S)-1-(7-chloro-1-cyclopropylbenzimidazol-2-yl)ethanamine
CID 83868081
3-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]thiane 1,1-dioxide
CID 115553525
7-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-amine
CID 43662181

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]thiane 1,1-dioxide?
The IUPAC name of 4-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]thiane 1,1-dioxide (CID 115553043) is 4-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]thiane 1,1-dioxide.
What is the SMILES notation for 4-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]thiane 1,1-dioxide?
The canonical SMILES for 4-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]thiane 1,1-dioxide is Cc1cccc2nc(C(C)Cl)n(C3CCS(=O)(=O)CC3)c12.
What is the InChIKey of 4-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]thiane 1,1-dioxide?
The InChIKey is LGEPPSXQUOGFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2S/c1-10-4-3-5-13-14(10)18(15(17-13)11(2)16)12-6-8-21(19,20)9-7-12/h3-5,11-12H,6-9H2,1-2H3.
What are the key properties of 4-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]thiane 1,1-dioxide?
4-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]thiane 1,1-dioxide has a molecular weight of 326.85 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]thiane 1,1-dioxide is sourced from PubChem (CID 115553043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).