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

C14H23ClS — CID 63432275

IUPAC3-(1-chloro-2-ethylhexyl)-2,5-dimethylthiophene
SMILESCCCCC(CC)C(Cl)c1cc(C)sc1C
InChIInChI=1S/C14H23ClS/c1-5-7-8-12(6-2)14(15)13-9-10(3)16-11(13)4/h9,12,14H,5-8H2,1-4H3
InChIKeyKPUVMYCNUHHODR-UHFFFAOYSA-N
MW258.86 g/mol
LogP5.86
Rot. Bonds6

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

3-(1-chloro-2-ethylhexyl)-2,5-dimethylthiophene (PubChem CID 63432275) has the molecular formula C14H23ClS and a molecular weight of 258.86 g/mol. Its IUPAC name is 3-(1-chloro-2-ethylhexyl)-2,5-dimethylthiophene.

Molecular Properties

Compound Name3-(1-chloro-2-ethylhexyl)-2,5-dimethylthiophene
PubChem CID63432275
Molecular FormulaC14H23ClS
Molecular Weight258.86 g/mol
Exact Mass258.12
IUPAC Name3-(1-chloro-2-ethylhexyl)-2,5-dimethylthiophene
SMILESCCCCC(CC)C(Cl)c1cc(C)sc1C
InChIInChI=1S/C14H23ClS/c1-5-7-8-12(6-2)14(15)13-9-10(3)16-11(13)4/h9,12,14H,5-8H2,1-4H3
InChIKeyKPUVMYCNUHHODR-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'}

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Related Compounds

2-(1-chloro-2-ethylhexyl)-3,5-dimethylthiophene
CID 81158270
1-(1-chloro-2-ethylhexyl)-2,4,5-trifluorobenzene
CID 103303768
1-(2,5-dimethylthiophen-3-yl)nonan-1-ol
CID 65149747
1-(2,5-dimethylthiophen-3-yl)dodecan-1-ol
CID 65428689
3-bromo-2-chloro-5-(1-chloro-2-ethylhexyl)thiophene
CID 102836274
1-(2,5-dimethylthiophen-3-yl)-N-methyl-2-propylpentan-1-amine
CID 82984794
3-(1-chloro-3-cyclopentylpropyl)-2,5-dimethylthiophene
CID 63432096
3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2,5-dimethylthiophene
CID 63432504
3-(1-bromo-2-methylpentyl)-2,5-dimethylthiophene
CID 63440369
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]propan-1-amine
CID 43200455
3-[1-chloro-2-(4-fluorophenyl)ethyl]-2,5-dimethylthiophene
CID 63432678
1-(2,5-dimethylthiophen-3-yl)-2,2-dimethyl-N-propylpropan-1-amine
CID 43496846

Frequently Asked Questions

What is the IUPAC name of 3-(1-chloro-2-ethylhexyl)-2,5-dimethylthiophene?
The IUPAC name of 3-(1-chloro-2-ethylhexyl)-2,5-dimethylthiophene (CID 63432275) is 3-(1-chloro-2-ethylhexyl)-2,5-dimethylthiophene.
What is the SMILES notation for 3-(1-chloro-2-ethylhexyl)-2,5-dimethylthiophene?
The canonical SMILES for 3-(1-chloro-2-ethylhexyl)-2,5-dimethylthiophene is CCCCC(CC)C(Cl)c1cc(C)sc1C.
What is the InChIKey of 3-(1-chloro-2-ethylhexyl)-2,5-dimethylthiophene?
The InChIKey is KPUVMYCNUHHODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClS/c1-5-7-8-12(6-2)14(15)13-9-10(3)16-11(13)4/h9,12,14H,5-8H2,1-4H3.
What are the key properties of 3-(1-chloro-2-ethylhexyl)-2,5-dimethylthiophene?
3-(1-chloro-2-ethylhexyl)-2,5-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 3-(1-chloro-2-ethylhexyl)-2,5-dimethylthiophene is sourced from PubChem (CID 63432275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).