2-(1-chloro-2-ethylbutyl)-5-methylthiophene

C11H17ClS — CID 63430748

IUPAC2-(1-chloro-2-ethylbutyl)-5-methylthiophene
SMILESCCC(CC)C(Cl)c1ccc(C)s1
InChIInChI=1S/C11H17ClS/c1-4-9(5-2)11(12)10-7-6-8(3)13-10/h6-7,9,11H,4-5H2,1-3H3
InChIKeyXFQLUHAYKIOHEN-UHFFFAOYSA-N
MW216.78 g/mol
LogP4.77
Rot. Bonds4

About 2-(1-chloro-2-ethylbutyl)-5-methylthiophene

2-(1-chloro-2-ethylbutyl)-5-methylthiophene (PubChem CID 63430748) has the molecular formula C11H17ClS and a molecular weight of 216.78 g/mol. Its IUPAC name is 2-(1-chloro-2-ethylbutyl)-5-methylthiophene.

Molecular Properties

Compound Name2-(1-chloro-2-ethylbutyl)-5-methylthiophene
PubChem CID63430748
Molecular FormulaC11H17ClS
Molecular Weight216.78 g/mol
Exact Mass216.07
IUPAC Name2-(1-chloro-2-ethylbutyl)-5-methylthiophene
SMILESCCC(CC)C(Cl)c1ccc(C)s1
InChIInChI=1S/C11H17ClS/c1-4-9(5-2)11(12)10-7-6-8(3)13-10/h6-7,9,11H,4-5H2,1-3H3
InChIKeyXFQLUHAYKIOHEN-UHFFFAOYSA-N
XLogP4.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.78
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-chloro-2-ethylbutyl)-5-methylthiophene?
The IUPAC name of 2-(1-chloro-2-ethylbutyl)-5-methylthiophene (CID 63430748) is 2-(1-chloro-2-ethylbutyl)-5-methylthiophene.
What is the SMILES notation for 2-(1-chloro-2-ethylbutyl)-5-methylthiophene?
The canonical SMILES for 2-(1-chloro-2-ethylbutyl)-5-methylthiophene is CCC(CC)C(Cl)c1ccc(C)s1.
What is the InChIKey of 2-(1-chloro-2-ethylbutyl)-5-methylthiophene?
The InChIKey is XFQLUHAYKIOHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClS/c1-4-9(5-2)11(12)10-7-6-8(3)13-10/h6-7,9,11H,4-5H2,1-3H3.
What are the key properties of 2-(1-chloro-2-ethylbutyl)-5-methylthiophene?
2-(1-chloro-2-ethylbutyl)-5-methylthiophene has a molecular weight of 216.78 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloro-2-ethylbutyl)-5-methylthiophene is sourced from PubChem (CID 63430748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).