2-(1-chloro-2-methylpentyl)-5-ethylthiophene

C12H19ClS — CID 63431274

IUPAC2-(1-chloro-2-methylpentyl)-5-ethylthiophene
SMILESCCCC(C)C(Cl)c1ccc(CC)s1
InChIInChI=1S/C12H19ClS/c1-4-6-9(3)12(13)11-8-7-10(5-2)14-11/h7-9,12H,4-6H2,1-3H3
InChIKeyULDZJBQUKUMIQG-UHFFFAOYSA-N
MW230.80 g/mol
LogP5.03
Rot. Bonds5

About 2-(1-chloro-2-methylpentyl)-5-ethylthiophene

2-(1-chloro-2-methylpentyl)-5-ethylthiophene (PubChem CID 63431274) has the molecular formula C12H19ClS and a molecular weight of 230.80 g/mol. Its IUPAC name is 2-(1-chloro-2-methylpentyl)-5-ethylthiophene.

Molecular Properties

Compound Name2-(1-chloro-2-methylpentyl)-5-ethylthiophene
PubChem CID63431274
Molecular FormulaC12H19ClS
Molecular Weight230.80 g/mol
Exact Mass230.09
IUPAC Name2-(1-chloro-2-methylpentyl)-5-ethylthiophene
SMILESCCCC(C)C(Cl)c1ccc(CC)s1
InChIInChI=1S/C12H19ClS/c1-4-6-9(3)12(13)11-8-7-10(5-2)14-11/h7-9,12H,4-6H2,1-3H3
InChIKeyULDZJBQUKUMIQG-UHFFFAOYSA-N
XLogP5.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500230.80
LogP ≤ 55.03
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

N-ethyl-1-(5-ethylthiophen-2-yl)-2-methylpentan-1-amine
CID 43488382
(1R)-1-(5-ethylthiophen-2-yl)butan-1-amine;hydrochloride
CID 171211735
2-(1-chloro-2,2-dimethylpropyl)-5-ethylthiophene
CID 63430858
2-(1-chloro-2,2,2-trifluoroethyl)-5-ethylthiophene
CID 61082727
1-(5-ethylthiophen-2-yl)-N-propylbutan-1-amine
CID 43494311
1-(1-chloro-2-methylpentyl)-4-ethylbenzene
CID 63431673
3-(5-ethylthiophen-2-yl)butan-2-ol
CID 66436532
(1R)-1-(5-ethylthiophen-2-yl)-N-methylethanamine
CID 55277214
2-(4-chloroheptyl)-5-ethylthiophene
CID 64516621
2-bromo-5-[chloro-(5-ethylthiophen-2-yl)methyl]thiophene
CID 63431036
1-(5-ethylthiophen-2-yl)dodecan-1-ol
CID 65426188
2-[1-(5-ethylthiophen-2-yl)ethylamino]pentanoic acid
CID 65055468

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloro-2-methylpentyl)-5-ethylthiophene?
The IUPAC name of 2-(1-chloro-2-methylpentyl)-5-ethylthiophene (CID 63431274) is 2-(1-chloro-2-methylpentyl)-5-ethylthiophene.
What is the SMILES notation for 2-(1-chloro-2-methylpentyl)-5-ethylthiophene?
The canonical SMILES for 2-(1-chloro-2-methylpentyl)-5-ethylthiophene is CCCC(C)C(Cl)c1ccc(CC)s1.
What is the InChIKey of 2-(1-chloro-2-methylpentyl)-5-ethylthiophene?
The InChIKey is ULDZJBQUKUMIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClS/c1-4-6-9(3)12(13)11-8-7-10(5-2)14-11/h7-9,12H,4-6H2,1-3H3.
What are the key properties of 2-(1-chloro-2-methylpentyl)-5-ethylthiophene?
2-(1-chloro-2-methylpentyl)-5-ethylthiophene has a molecular weight of 230.80 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloro-2-methylpentyl)-5-ethylthiophene is sourced from PubChem (CID 63431274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).