2-[(1-chloro-2,3-dihydro-1H-inden-2-yl)methyl]-5-ethylthiophene

C16H17ClS — CID 63460569

IUPAC2-[(1-chloro-2,3-dihydro-1H-inden-2-yl)methyl]-5-ethylthiophene
SMILESCCc1ccc(CC2Cc3ccccc3C2Cl)s1
InChIInChI=1S/C16H17ClS/c1-2-13-7-8-14(18-13)10-12-9-11-5-3-4-6-15(11)16(12)17/h3-8,12,16H,2,9-10H2,1H3
InChIKeyNKZBFCLWDZSTEJ-UHFFFAOYSA-N
MW276.83 g/mol
LogP5.01
Rot. Bonds3

About 2-[(1-chloro-2,3-dihydro-1H-inden-2-yl)methyl]-5-ethylthiophene

2-[(1-chloro-2,3-dihydro-1H-inden-2-yl)methyl]-5-ethylthiophene (PubChem CID 63460569) has the molecular formula C16H17ClS and a molecular weight of 276.83 g/mol. Its IUPAC name is 2-[(1-chloro-2,3-dihydro-1H-inden-2-yl)methyl]-5-ethylthiophene.

Molecular Properties

Compound Name2-[(1-chloro-2,3-dihydro-1H-inden-2-yl)methyl]-5-ethylthiophene
PubChem CID63460569
Molecular FormulaC16H17ClS
Molecular Weight276.83 g/mol
Exact Mass276.07
IUPAC Name2-[(1-chloro-2,3-dihydro-1H-inden-2-yl)methyl]-5-ethylthiophene
SMILESCCc1ccc(CC2Cc3ccccc3C2Cl)s1
InChIInChI=1S/C16H17ClS/c1-2-13-7-8-14(18-13)10-12-9-11-5-3-4-6-15(11)16(12)17/h3-8,12,16H,2,9-10H2,1H3
InChIKeyNKZBFCLWDZSTEJ-UHFFFAOYSA-N
XLogP5.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.83
LogP ≤ 55.01
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-2,3-dihydro-1H-inden-2-yl)methyl]-5-ethylthiophene?
The IUPAC name of 2-[(1-chloro-2,3-dihydro-1H-inden-2-yl)methyl]-5-ethylthiophene (CID 63460569) is 2-[(1-chloro-2,3-dihydro-1H-inden-2-yl)methyl]-5-ethylthiophene.
What is the SMILES notation for 2-[(1-chloro-2,3-dihydro-1H-inden-2-yl)methyl]-5-ethylthiophene?
The canonical SMILES for 2-[(1-chloro-2,3-dihydro-1H-inden-2-yl)methyl]-5-ethylthiophene is CCc1ccc(CC2Cc3ccccc3C2Cl)s1.
What is the InChIKey of 2-[(1-chloro-2,3-dihydro-1H-inden-2-yl)methyl]-5-ethylthiophene?
The InChIKey is NKZBFCLWDZSTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClS/c1-2-13-7-8-14(18-13)10-12-9-11-5-3-4-6-15(11)16(12)17/h3-8,12,16H,2,9-10H2,1H3.
What are the key properties of 2-[(1-chloro-2,3-dihydro-1H-inden-2-yl)methyl]-5-ethylthiophene?
2-[(1-chloro-2,3-dihydro-1H-inden-2-yl)methyl]-5-ethylthiophene has a molecular weight of 276.83 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-chloro-2,3-dihydro-1H-inden-2-yl)methyl]-5-ethylthiophene is sourced from PubChem (CID 63460569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).