2-(1-chloro-2-ethylhexyl)-3,5-dimethylthiophene

C14H23ClS — CID 81158270

IUPAC2-(1-chloro-2-ethylhexyl)-3,5-dimethylthiophene
SMILESCCCCC(CC)C(Cl)c1sc(C)cc1C
InChIInChI=1S/C14H23ClS/c1-5-7-8-12(6-2)13(15)14-10(3)9-11(4)16-14/h9,12-13H,5-8H2,1-4H3
InChIKeyKTAHJXLYZZRSCA-UHFFFAOYSA-N
MW258.86 g/mol
LogP5.86
Rot. Bonds6

About 2-(1-chloro-2-ethylhexyl)-3,5-dimethylthiophene

2-(1-chloro-2-ethylhexyl)-3,5-dimethylthiophene (PubChem CID 81158270) has the molecular formula C14H23ClS and a molecular weight of 258.86 g/mol. Its IUPAC name is 2-(1-chloro-2-ethylhexyl)-3,5-dimethylthiophene.

Molecular Properties

Compound Name2-(1-chloro-2-ethylhexyl)-3,5-dimethylthiophene
PubChem CID81158270
Molecular FormulaC14H23ClS
Molecular Weight258.86 g/mol
Exact Mass258.12
IUPAC Name2-(1-chloro-2-ethylhexyl)-3,5-dimethylthiophene
SMILESCCCCC(CC)C(Cl)c1sc(C)cc1C
InChIInChI=1S/C14H23ClS/c1-5-7-8-12(6-2)13(15)14-10(3)9-11(4)16-14/h9,12-13H,5-8H2,1-4H3
InChIKeyKTAHJXLYZZRSCA-UHFFFAOYSA-N
XLogP5.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.86
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(1-chloro-2-ethylhexyl)-3,5-dimethylthiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1-chloro-2-ethylhexyl)-2,5-dimethylthiophene
CID 63432275
3-bromo-2-chloro-5-(1-chloro-2-ethylhexyl)thiophene
CID 102836274
1-(3,5-dimethylthiophen-2-yl)-2-ethyl-N-propylbutan-1-amine
CID 81157389
1-(3,5-dimethylthiophen-2-yl)propan-1-ol
CID 81157083
1-(1-chloro-2-ethylhexyl)-2,4,5-trifluorobenzene
CID 103303768
2-(1-chloro-2,2-dimethylpropyl)-3,5-dimethylthiophene
CID 81157902
2-bromo-5-(1-bromo-2-ethylhexyl)thiophene
CID 63443930
1-(3,5-dimethylthiophen-2-yl)-3-methylpentan-1-ol
CID 114875969
1-(3,5-dimethylthiophen-2-yl)-4,4,4-trifluoro-N-propylbutan-1-amine
CID 81156173
1-(1-chloro-2-ethylhexyl)-4-propan-2-yloxybenzene
CID 63432736
5,7-diethylundecan-6-ol
CID 89253066
2-[3-chloro-3-(3,5-dimethylthiophen-2-yl)propyl]oxane
CID 81157629

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloro-2-ethylhexyl)-3,5-dimethylthiophene?
The IUPAC name of 2-(1-chloro-2-ethylhexyl)-3,5-dimethylthiophene (CID 81158270) is 2-(1-chloro-2-ethylhexyl)-3,5-dimethylthiophene.
What is the SMILES notation for 2-(1-chloro-2-ethylhexyl)-3,5-dimethylthiophene?
The canonical SMILES for 2-(1-chloro-2-ethylhexyl)-3,5-dimethylthiophene is CCCCC(CC)C(Cl)c1sc(C)cc1C.
What is the InChIKey of 2-(1-chloro-2-ethylhexyl)-3,5-dimethylthiophene?
The InChIKey is KTAHJXLYZZRSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClS/c1-5-7-8-12(6-2)13(15)14-10(3)9-11(4)16-14/h9,12-13H,5-8H2,1-4H3.
What are the key properties of 2-(1-chloro-2-ethylhexyl)-3,5-dimethylthiophene?
2-(1-chloro-2-ethylhexyl)-3,5-dimethylthiophene has a molecular weight of 258.86 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloro-2-ethylhexyl)-3,5-dimethylthiophene is sourced from PubChem (CID 81158270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).