3,4-dichloro-5-ethenyl-2-methyl-2,3-dihydrothiophene

C7H8Cl2S — CID 163481499

IUPAC3,4-dichloro-5-ethenyl-2-methyl-2,3-dihydrothiophene
SMILESC=CC1=C(Cl)C(Cl)C(C)S1
InChIInChI=1S/C7H8Cl2S/c1-3-5-7(9)6(8)4(2)10-5/h3-4,6H,1H2,2H3
InChIKeyCEXSIISSZXVRJX-UHFFFAOYSA-N
MW195.11 g/mol
LogP3.37
Rot. Bonds1

About 3,4-dichloro-5-ethenyl-2-methyl-2,3-dihydrothiophene

3,4-dichloro-5-ethenyl-2-methyl-2,3-dihydrothiophene (PubChem CID 163481499) has the molecular formula C7H8Cl2S and a molecular weight of 195.11 g/mol. Its IUPAC name is 3,4-dichloro-5-ethenyl-2-methyl-2,3-dihydrothiophene.

Molecular Properties

Compound Name3,4-dichloro-5-ethenyl-2-methyl-2,3-dihydrothiophene
PubChem CID163481499
Molecular FormulaC7H8Cl2S
Molecular Weight195.11 g/mol
Exact Mass193.97
IUPAC Name3,4-dichloro-5-ethenyl-2-methyl-2,3-dihydrothiophene
SMILESC=CC1=C(Cl)C(Cl)C(C)S1
InChIInChI=1S/C7H8Cl2S/c1-3-5-7(9)6(8)4(2)10-5/h3-4,6H,1H2,2H3
InChIKeyCEXSIISSZXVRJX-UHFFFAOYSA-N
XLogP3.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.11
LogP ≤ 53.37
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 3,4-dichloro-5-ethenyl-2-methyl-2,3-dihydrothiophene?
The IUPAC name of 3,4-dichloro-5-ethenyl-2-methyl-2,3-dihydrothiophene (CID 163481499) is 3,4-dichloro-5-ethenyl-2-methyl-2,3-dihydrothiophene.
What is the SMILES notation for 3,4-dichloro-5-ethenyl-2-methyl-2,3-dihydrothiophene?
The canonical SMILES for 3,4-dichloro-5-ethenyl-2-methyl-2,3-dihydrothiophene is C=CC1=C(Cl)C(Cl)C(C)S1.
What is the InChIKey of 3,4-dichloro-5-ethenyl-2-methyl-2,3-dihydrothiophene?
The InChIKey is CEXSIISSZXVRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Cl2S/c1-3-5-7(9)6(8)4(2)10-5/h3-4,6H,1H2,2H3.
What are the key properties of 3,4-dichloro-5-ethenyl-2-methyl-2,3-dihydrothiophene?
3,4-dichloro-5-ethenyl-2-methyl-2,3-dihydrothiophene has a molecular weight of 195.11 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-5-ethenyl-2-methyl-2,3-dihydrothiophene is sourced from PubChem (CID 163481499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).