2-(4-chloroheptyl)-5-ethylthiophene

C13H21ClS — CID 64516621

IUPAC2-(4-chloroheptyl)-5-ethylthiophene
SMILESCCCC(Cl)CCCc1ccc(CC)s1
InChIInChI=1S/C13H21ClS/c1-3-6-11(14)7-5-8-13-10-9-12(4-2)15-13/h9-11H,3-8H2,1-2H3
InChIKeyLLYUJQXCSQJFJO-UHFFFAOYSA-N
MW244.83 g/mol
LogP5.04
Rot. Bonds7

About 2-(4-chloroheptyl)-5-ethylthiophene

2-(4-chloroheptyl)-5-ethylthiophene (PubChem CID 64516621) has the molecular formula C13H21ClS and a molecular weight of 244.83 g/mol. Its IUPAC name is 2-(4-chloroheptyl)-5-ethylthiophene.

Molecular Properties

Compound Name2-(4-chloroheptyl)-5-ethylthiophene
PubChem CID64516621
Molecular FormulaC13H21ClS
Molecular Weight244.83 g/mol
Exact Mass244.11
IUPAC Name2-(4-chloroheptyl)-5-ethylthiophene
SMILESCCCC(Cl)CCCc1ccc(CC)s1
InChIInChI=1S/C13H21ClS/c1-3-6-11(14)7-5-8-13-10-9-12(4-2)15-13/h9-11H,3-8H2,1-2H3
InChIKeyLLYUJQXCSQJFJO-UHFFFAOYSA-N
XLogP5.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.83
LogP ≤ 55.04
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-(4-bromopentyl)-5-ethylthiophene
CID 64507801
5-(5-ethylthiophen-2-yl)pentan-2-amine
CID 64502698
2-chloro-5-(3-chlorohexyl)thiophene
CID 63460183
2-dodecyl-5-ethylthiophene
CID 528251
2,5-diethylthiophene
CID 521294
N-ethyl-1-(5-ethylthiophen-2-yl)hexan-3-amine
CID 60996677
1-(4-chloroheptyl)-2-fluorobenzene
CID 64513555
2,5-diheptylthiophene
CID 607114
2-(3-bromopentyl)-5-ethylthiophene
CID 63471038
2-[2-(5-ethylthiophen-2-yl)ethyl]propane-1,3-diamine
CID 83929368
2-(1-chloro-2-methylpentyl)-5-ethylthiophene
CID 63431274
2,5-dipropylthiophene
CID 587485

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroheptyl)-5-ethylthiophene?
The IUPAC name of 2-(4-chloroheptyl)-5-ethylthiophene (CID 64516621) is 2-(4-chloroheptyl)-5-ethylthiophene.
What is the SMILES notation for 2-(4-chloroheptyl)-5-ethylthiophene?
The canonical SMILES for 2-(4-chloroheptyl)-5-ethylthiophene is CCCC(Cl)CCCc1ccc(CC)s1.
What is the InChIKey of 2-(4-chloroheptyl)-5-ethylthiophene?
The InChIKey is LLYUJQXCSQJFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClS/c1-3-6-11(14)7-5-8-13-10-9-12(4-2)15-13/h9-11H,3-8H2,1-2H3.
What are the key properties of 2-(4-chloroheptyl)-5-ethylthiophene?
2-(4-chloroheptyl)-5-ethylthiophene has a molecular weight of 244.83 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroheptyl)-5-ethylthiophene is sourced from PubChem (CID 64516621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).