2-(2-benzyl-3-chloropropyl)-5-ethylthiophene

C16H19ClS — CID 66036527

IUPAC2-(2-benzyl-3-chloropropyl)-5-ethylthiophene
SMILESCCc1ccc(CC(CCl)Cc2ccccc2)s1
InChIInChI=1S/C16H19ClS/c1-2-15-8-9-16(18-15)11-14(12-17)10-13-6-4-3-5-7-13/h3-9,14H,2,10-12H2,1H3
InChIKeyJUDZWWKYENERMY-UHFFFAOYSA-N
MW278.85 g/mol
LogP4.95
Rot. Bonds6

About 2-(2-benzyl-3-chloropropyl)-5-ethylthiophene

2-(2-benzyl-3-chloropropyl)-5-ethylthiophene (PubChem CID 66036527) has the molecular formula C16H19ClS and a molecular weight of 278.85 g/mol. Its IUPAC name is 2-(2-benzyl-3-chloropropyl)-5-ethylthiophene.

Molecular Properties

Compound Name2-(2-benzyl-3-chloropropyl)-5-ethylthiophene
PubChem CID66036527
Molecular FormulaC16H19ClS
Molecular Weight278.85 g/mol
Exact Mass278.09
IUPAC Name2-(2-benzyl-3-chloropropyl)-5-ethylthiophene
SMILESCCc1ccc(CC(CCl)Cc2ccccc2)s1
InChIInChI=1S/C16H19ClS/c1-2-15-8-9-16(18-15)11-14(12-17)10-13-6-4-3-5-7-13/h3-9,14H,2,10-12H2,1H3
InChIKeyJUDZWWKYENERMY-UHFFFAOYSA-N
XLogP4.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.85
LogP ≤ 54.95
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-(2-benzyl-3-chloropropyl)-5-ethylthiophene?
The IUPAC name of 2-(2-benzyl-3-chloropropyl)-5-ethylthiophene (CID 66036527) is 2-(2-benzyl-3-chloropropyl)-5-ethylthiophene.
What is the SMILES notation for 2-(2-benzyl-3-chloropropyl)-5-ethylthiophene?
The canonical SMILES for 2-(2-benzyl-3-chloropropyl)-5-ethylthiophene is CCc1ccc(CC(CCl)Cc2ccccc2)s1.
What is the InChIKey of 2-(2-benzyl-3-chloropropyl)-5-ethylthiophene?
The InChIKey is JUDZWWKYENERMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClS/c1-2-15-8-9-16(18-15)11-14(12-17)10-13-6-4-3-5-7-13/h3-9,14H,2,10-12H2,1H3.
What are the key properties of 2-(2-benzyl-3-chloropropyl)-5-ethylthiophene?
2-(2-benzyl-3-chloropropyl)-5-ethylthiophene has a molecular weight of 278.85 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-3-chloropropyl)-5-ethylthiophene is sourced from PubChem (CID 66036527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).