3-(chloromethyl)-5,5-dimethyl-2H-thiophene

C7H11ClS — CID 19003453

IUPAC3-(chloromethyl)-5,5-dimethyl-2H-thiophene
SMILESCC1(C)C=C(CCl)CS1
InChIInChI=1S/C7H11ClS/c1-7(2)3-6(4-8)5-9-7/h3H,4-5H2,1-2H3
InChIKeyFVZYWQIRTWHAHV-UHFFFAOYSA-N
MW162.68 g/mol
LogP2.68
Rot. Bonds1

About 3-(chloromethyl)-5,5-dimethyl-2H-thiophene

3-(chloromethyl)-5,5-dimethyl-2H-thiophene (PubChem CID 19003453) has the molecular formula C7H11ClS and a molecular weight of 162.68 g/mol. Its IUPAC name is 3-(chloromethyl)-5,5-dimethyl-2H-thiophene.

Molecular Properties

Compound Name3-(chloromethyl)-5,5-dimethyl-2H-thiophene
PubChem CID19003453
Molecular FormulaC7H11ClS
Molecular Weight162.68 g/mol
Exact Mass162.03
IUPAC Name3-(chloromethyl)-5,5-dimethyl-2H-thiophene
SMILESCC1(C)C=C(CCl)CS1
InChIInChI=1S/C7H11ClS/c1-7(2)3-6(4-8)5-9-7/h3H,4-5H2,1-2H3
InChIKeyFVZYWQIRTWHAHV-UHFFFAOYSA-N
XLogP2.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.68
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5,5-dimethyl-2H-thiophene?
The IUPAC name of 3-(chloromethyl)-5,5-dimethyl-2H-thiophene (CID 19003453) is 3-(chloromethyl)-5,5-dimethyl-2H-thiophene.
What is the SMILES notation for 3-(chloromethyl)-5,5-dimethyl-2H-thiophene?
The canonical SMILES for 3-(chloromethyl)-5,5-dimethyl-2H-thiophene is CC1(C)C=C(CCl)CS1.
What is the InChIKey of 3-(chloromethyl)-5,5-dimethyl-2H-thiophene?
The InChIKey is FVZYWQIRTWHAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClS/c1-7(2)3-6(4-8)5-9-7/h3H,4-5H2,1-2H3.
What are the key properties of 3-(chloromethyl)-5,5-dimethyl-2H-thiophene?
3-(chloromethyl)-5,5-dimethyl-2H-thiophene has a molecular weight of 162.68 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5,5-dimethyl-2H-thiophene is sourced from PubChem (CID 19003453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).