3-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]thiane 1,1-dioxide

C14H17ClN2O2S — CID 115553525

IUPAC3-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]thiane 1,1-dioxide
SMILESCc1cccc2nc(CCl)n(C3CCCS(=O)(=O)C3)c12
InChIInChI=1S/C14H17ClN2O2S/c1-10-4-2-6-12-14(10)17(13(8-15)16-12)11-5-3-7-20(18,19)9-11/h2,4,6,11H,3,5,7-9H2,1H3
InChIKeyFCNRJEPIMOHDKI-UHFFFAOYSA-N
MW312.82 g/mol
LogP2.83
Rot. Bonds2

About 3-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]thiane 1,1-dioxide

3-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]thiane 1,1-dioxide (PubChem CID 115553525) has the molecular formula C14H17ClN2O2S and a molecular weight of 312.82 g/mol. Its IUPAC name is 3-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]thiane 1,1-dioxide.

Molecular Properties

Compound Name3-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]thiane 1,1-dioxide
PubChem CID115553525
Molecular FormulaC14H17ClN2O2S
Molecular Weight312.82 g/mol
Exact Mass312.07
IUPAC Name3-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]thiane 1,1-dioxide
SMILESCc1cccc2nc(CCl)n(C3CCCS(=O)(=O)C3)c12
InChIInChI=1S/C14H17ClN2O2S/c1-10-4-2-6-12-14(10)17(13(8-15)16-12)11-5-3-7-20(18,19)9-11/h2,4,6,11H,3,5,7-9H2,1H3
InChIKeyFCNRJEPIMOHDKI-UHFFFAOYSA-N
XLogP2.83
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]thiane 1,1-dioxide?
The IUPAC name of 3-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]thiane 1,1-dioxide (CID 115553525) is 3-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]thiane 1,1-dioxide.
What is the SMILES notation for 3-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]thiane 1,1-dioxide?
The canonical SMILES for 3-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]thiane 1,1-dioxide is Cc1cccc2nc(CCl)n(C3CCCS(=O)(=O)C3)c12.
What is the InChIKey of 3-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]thiane 1,1-dioxide?
The InChIKey is FCNRJEPIMOHDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2S/c1-10-4-2-6-12-14(10)17(13(8-15)16-12)11-5-3-7-20(18,19)9-11/h2,4,6,11H,3,5,7-9H2,1H3.
What are the key properties of 3-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]thiane 1,1-dioxide?
3-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]thiane 1,1-dioxide has a molecular weight of 312.82 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]thiane 1,1-dioxide is sourced from PubChem (CID 115553525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).