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

C14H15ClS — CID 63520389

IUPAC3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]thiophene
SMILESCc1ccc(CC(Cl)c2ccsc2)cc1C
InChIInChI=1S/C14H15ClS/c1-10-3-4-12(7-11(10)2)8-14(15)13-5-6-16-9-13/h3-7,9,14H,8H2,1-2H3
InChIKeyQOTBGIVBCDKJTM-UHFFFAOYSA-N
MW250.79 g/mol
LogP4.89
Rot. Bonds3

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

3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]thiophene (PubChem CID 63520389) has the molecular formula C14H15ClS and a molecular weight of 250.79 g/mol. Its IUPAC name is 3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]thiophene.

Molecular Properties

Compound Name3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]thiophene
PubChem CID63520389
Molecular FormulaC14H15ClS
Molecular Weight250.79 g/mol
Exact Mass250.06
IUPAC Name3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]thiophene
SMILESCc1ccc(CC(Cl)c2ccsc2)cc1C
InChIInChI=1S/C14H15ClS/c1-10-3-4-12(7-11(10)2)8-14(15)13-5-6-16-9-13/h3-7,9,14H,8H2,1-2H3
InChIKeyQOTBGIVBCDKJTM-UHFFFAOYSA-N
XLogP4.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.79
LogP ≤ 54.89
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

4-(2-chloro-2-phenylethyl)-1,2-dimethylbenzene
CID 50888148
N-[2-(3,4-dimethylphenyl)-1-thiophen-3-ylethyl]propan-1-amine
CID 63413251
4-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluoro-1-methylbenzene
CID 55224820
4-(2-chloro-2-thiophen-3-ylethyl)pyridine
CID 66461794
4-[2-chloro-2-(3,4-diethylphenyl)ethyl]-1,2-dimethylbenzene
CID 115482897
1-bromo-2-chloro-4-[1-chloro-2-(3,4-dimethylphenyl)ethyl]benzene
CID 81307831
2-chloro-4-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-1-fluorobenzene
CID 82880182
6-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 63431085
3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2,5-dimethylthiophene
CID 63432504
4-(2-chloro-3-methylbutyl)-1,2-dimethylbenzene
CID 63520209
2-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-1,3-difluorobenzene
CID 55225008
N-[(3,4-dimethylphenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61223934

Frequently Asked Questions

What is the IUPAC name of 3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]thiophene?
The IUPAC name of 3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]thiophene (CID 63520389) is 3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]thiophene.
What is the SMILES notation for 3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]thiophene?
The canonical SMILES for 3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]thiophene is Cc1ccc(CC(Cl)c2ccsc2)cc1C.
What is the InChIKey of 3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]thiophene?
The InChIKey is QOTBGIVBCDKJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClS/c1-10-3-4-12(7-11(10)2)8-14(15)13-5-6-16-9-13/h3-7,9,14H,8H2,1-2H3.
What are the key properties of 3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]thiophene?
3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]thiophene has a molecular weight of 250.79 g/mol, XLogP of 4.89, 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]thiophene is sourced from PubChem (CID 63520389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).