2-(4-chlorobutan-2-yl)-5-propylthiophene

C11H17ClS — CID 83929483

IUPAC2-(4-chlorobutan-2-yl)-5-propylthiophene
SMILESCCCc1ccc(C(C)CCCl)s1
InChIInChI=1S/C11H17ClS/c1-3-4-10-5-6-11(13-10)9(2)7-8-12/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyZBIFBDKXNQNGQZ-UHFFFAOYSA-N
MW216.78 g/mol
LogP4.43
Rot. Bonds5

About 2-(4-chlorobutan-2-yl)-5-propylthiophene

2-(4-chlorobutan-2-yl)-5-propylthiophene (PubChem CID 83929483) has the molecular formula C11H17ClS and a molecular weight of 216.78 g/mol. Its IUPAC name is 2-(4-chlorobutan-2-yl)-5-propylthiophene.

Molecular Properties

Compound Name2-(4-chlorobutan-2-yl)-5-propylthiophene
PubChem CID83929483
Molecular FormulaC11H17ClS
Molecular Weight216.78 g/mol
Exact Mass216.07
IUPAC Name2-(4-chlorobutan-2-yl)-5-propylthiophene
SMILESCCCc1ccc(C(C)CCCl)s1
InChIInChI=1S/C11H17ClS/c1-3-4-10-5-6-11(13-10)9(2)7-8-12/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyZBIFBDKXNQNGQZ-UHFFFAOYSA-N
XLogP4.43
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 ≤ 54.43
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-(4-chlorobutan-2-yl)-5-propylthiophene?
The IUPAC name of 2-(4-chlorobutan-2-yl)-5-propylthiophene (CID 83929483) is 2-(4-chlorobutan-2-yl)-5-propylthiophene.
What is the SMILES notation for 2-(4-chlorobutan-2-yl)-5-propylthiophene?
The canonical SMILES for 2-(4-chlorobutan-2-yl)-5-propylthiophene is CCCc1ccc(C(C)CCCl)s1.
What is the InChIKey of 2-(4-chlorobutan-2-yl)-5-propylthiophene?
The InChIKey is ZBIFBDKXNQNGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClS/c1-3-4-10-5-6-11(13-10)9(2)7-8-12/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 2-(4-chlorobutan-2-yl)-5-propylthiophene?
2-(4-chlorobutan-2-yl)-5-propylthiophene has a molecular weight of 216.78 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutan-2-yl)-5-propylthiophene is sourced from PubChem (CID 83929483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).