3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2,5-dimethylthiophene

C16H19ClS — CID 63432504

IUPAC3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2,5-dimethylthiophene
SMILESCc1cc(C(Cl)Cc2ccc(C)c(C)c2)c(C)s1
InChIInChI=1S/C16H19ClS/c1-10-5-6-14(7-11(10)2)9-16(17)15-8-12(3)18-13(15)4/h5-8,16H,9H2,1-4H3
InChIKeyVIPNIMPPBJRBNO-UHFFFAOYSA-N
MW278.85 g/mol
LogP5.50
Rot. Bonds3

About 3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2,5-dimethylthiophene

3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2,5-dimethylthiophene (PubChem CID 63432504) has the molecular formula C16H19ClS and a molecular weight of 278.85 g/mol. Its IUPAC name is 3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2,5-dimethylthiophene.

Molecular Properties

Compound Name3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2,5-dimethylthiophene
PubChem CID63432504
Molecular FormulaC16H19ClS
Molecular Weight278.85 g/mol
Exact Mass278.09
IUPAC Name3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2,5-dimethylthiophene
SMILESCc1cc(C(Cl)Cc2ccc(C)c(C)c2)c(C)s1
InChIInChI=1S/C16H19ClS/c1-10-5-6-14(7-11(10)2)9-16(17)15-8-12(3)18-13(15)4/h5-8,16H,9H2,1-4H3
InChIKeyVIPNIMPPBJRBNO-UHFFFAOYSA-N
XLogP5.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.85
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[1-chloro-2-(4-fluorophenyl)ethyl]-2,5-dimethylthiophene
CID 63432678
1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluoro-3-methylbenzene
CID 81477618
1-chloro-3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-methylbenzene
CID 107099889
1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-iodo-3-methylbenzene
CID 114029595
4-(2-chloro-3-methylbutyl)-1,2-dimethylbenzene
CID 63520209
4-(2-chloro-2-phenylethyl)-1,2-dimethylbenzene
CID 50888148
3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]thiophene
CID 63520389
3-[1-bromo-2-(4-chlorophenyl)ethyl]-2,5-dimethylthiophene
CID 55198965
1-bromo-2-chloro-3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]benzene
CID 113403141
4-bromo-1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluorobenzene
CID 55224629
4-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluoro-1-methylbenzene
CID 55224820
2-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-1,3-difluorobenzene
CID 55225008

Frequently Asked Questions

What is the IUPAC name of 3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2,5-dimethylthiophene?
The IUPAC name of 3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2,5-dimethylthiophene (CID 63432504) is 3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2,5-dimethylthiophene.
What is the SMILES notation for 3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2,5-dimethylthiophene?
The canonical SMILES for 3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2,5-dimethylthiophene is Cc1cc(C(Cl)Cc2ccc(C)c(C)c2)c(C)s1.
What is the InChIKey of 3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2,5-dimethylthiophene?
The InChIKey is VIPNIMPPBJRBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClS/c1-10-5-6-14(7-11(10)2)9-16(17)15-8-12(3)18-13(15)4/h5-8,16H,9H2,1-4H3.
What are the key properties of 3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2,5-dimethylthiophene?
3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2,5-dimethylthiophene has a molecular weight of 278.85 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2,5-dimethylthiophene is sourced from PubChem (CID 63432504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).