2-(3-chlorohexyl)-3-methylthiophene

C11H17ClS — CID 79996095

IUPAC2-(3-chlorohexyl)-3-methylthiophene
SMILESCCCC(Cl)CCc1sccc1C
InChIInChI=1S/C11H17ClS/c1-3-4-10(12)5-6-11-9(2)7-8-13-11/h7-8,10H,3-6H2,1-2H3
InChIKeyLYESVKNSJURNMJ-UHFFFAOYSA-N
MW216.78 g/mol
LogP4.40
Rot. Bonds5

About 2-(3-chlorohexyl)-3-methylthiophene

2-(3-chlorohexyl)-3-methylthiophene (PubChem CID 79996095) has the molecular formula C11H17ClS and a molecular weight of 216.78 g/mol. Its IUPAC name is 2-(3-chlorohexyl)-3-methylthiophene.

Molecular Properties

Compound Name2-(3-chlorohexyl)-3-methylthiophene
PubChem CID79996095
Molecular FormulaC11H17ClS
Molecular Weight216.78 g/mol
Exact Mass216.07
IUPAC Name2-(3-chlorohexyl)-3-methylthiophene
SMILESCCCC(Cl)CCc1sccc1C
InChIInChI=1S/C11H17ClS/c1-3-4-10(12)5-6-11-9(2)7-8-13-11/h7-8,10H,3-6H2,1-2H3
InChIKeyLYESVKNSJURNMJ-UHFFFAOYSA-N
XLogP4.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.78
LogP ≤ 54.40
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-amino-1-(3-methylthiophen-2-yl)heptan-3-ol
CID 83929212
2-(3-bromobutyl)-3-methylthiophene
CID 79994830
2-hexyl-3-methylthiophene
CID 69043695
3-methyl-5-(3-methylthiophen-2-yl)-N-propylpentan-1-amine
CID 65303987
4,4-dimethyl-1-(3-methylthiophen-2-yl)pentan-3-ol
CID 79995429
N-ethyl-4,4-dimethyl-1-(3-methylthiophen-2-yl)pentan-3-amine
CID 79994930
2-(3-methylthiophen-2-yl)ethanethiol
CID 55274895
3-methyl-2-pentan-2-ylthiophene
CID 59774172
CID 172777676
CID 172777676
3-(3-methylthiophen-2-yl)propan-1-ol
CID 55267212
2-(3-bromopropyl)-3-methylthiophene
CID 19688419
1-(3-methylthiophen-2-yl)heptan-4-one
CID 83929160

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorohexyl)-3-methylthiophene?
The IUPAC name of 2-(3-chlorohexyl)-3-methylthiophene (CID 79996095) is 2-(3-chlorohexyl)-3-methylthiophene.
What is the SMILES notation for 2-(3-chlorohexyl)-3-methylthiophene?
The canonical SMILES for 2-(3-chlorohexyl)-3-methylthiophene is CCCC(Cl)CCc1sccc1C.
What is the InChIKey of 2-(3-chlorohexyl)-3-methylthiophene?
The InChIKey is LYESVKNSJURNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClS/c1-3-4-10(12)5-6-11-9(2)7-8-13-11/h7-8,10H,3-6H2,1-2H3.
What are the key properties of 2-(3-chlorohexyl)-3-methylthiophene?
2-(3-chlorohexyl)-3-methylthiophene has a molecular weight of 216.78 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorohexyl)-3-methylthiophene is sourced from PubChem (CID 79996095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).