2-(chloromethyl)-5,6-dimethyl-1-benzothiophene

C11H11ClS — CID 130866193

IUPAC2-(chloromethyl)-5,6-dimethyl-1-benzothiophene
SMILESCc1cc2cc(CCl)sc2cc1C
InChIInChI=1S/C11H11ClS/c1-7-3-9-5-10(6-12)13-11(9)4-8(7)2/h3-5H,6H2,1-2H3
InChIKeyAULJROLHDBOONL-UHFFFAOYSA-N
MW210.73 g/mol
LogP4.26
Rot. Bonds1

About 2-(chloromethyl)-5,6-dimethyl-1-benzothiophene

2-(chloromethyl)-5,6-dimethyl-1-benzothiophene (PubChem CID 130866193) has the molecular formula C11H11ClS and a molecular weight of 210.73 g/mol. Its IUPAC name is 2-(chloromethyl)-5,6-dimethyl-1-benzothiophene.

Molecular Properties

Compound Name2-(chloromethyl)-5,6-dimethyl-1-benzothiophene
PubChem CID130866193
Molecular FormulaC11H11ClS
Molecular Weight210.73 g/mol
Exact Mass210.03
IUPAC Name2-(chloromethyl)-5,6-dimethyl-1-benzothiophene
SMILESCc1cc2cc(CCl)sc2cc1C
InChIInChI=1S/C11H11ClS/c1-7-3-9-5-10(6-12)13-11(9)4-8(7)2/h3-5H,6H2,1-2H3
InChIKeyAULJROLHDBOONL-UHFFFAOYSA-N
XLogP4.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.73
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-(chloromethyl)-5,6-dimethyl-1-benzothiophene?
The IUPAC name of 2-(chloromethyl)-5,6-dimethyl-1-benzothiophene (CID 130866193) is 2-(chloromethyl)-5,6-dimethyl-1-benzothiophene.
What is the SMILES notation for 2-(chloromethyl)-5,6-dimethyl-1-benzothiophene?
The canonical SMILES for 2-(chloromethyl)-5,6-dimethyl-1-benzothiophene is Cc1cc2cc(CCl)sc2cc1C.
What is the InChIKey of 2-(chloromethyl)-5,6-dimethyl-1-benzothiophene?
The InChIKey is AULJROLHDBOONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClS/c1-7-3-9-5-10(6-12)13-11(9)4-8(7)2/h3-5H,6H2,1-2H3.
What are the key properties of 2-(chloromethyl)-5,6-dimethyl-1-benzothiophene?
2-(chloromethyl)-5,6-dimethyl-1-benzothiophene has a molecular weight of 210.73 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5,6-dimethyl-1-benzothiophene is sourced from PubChem (CID 130866193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).