3-[(3-chloro-1-methylcyclopentyl)methyl]-2,3-dihydro-1-benzothiophene

C15H19ClS — CID 116540293

IUPAC3-[(3-chloro-1-methylcyclopentyl)methyl]-2,3-dihydro-1-benzothiophene
SMILESCC1(CC2CSc3ccccc32)CCC(Cl)C1
InChIInChI=1S/C15H19ClS/c1-15(7-6-12(16)9-15)8-11-10-17-14-5-3-2-4-13(11)14/h2-5,11-12H,6-10H2,1H3
InChIKeyTZCHTCKCZWHRDF-UHFFFAOYSA-N
MW266.84 g/mol
LogP5.06
Rot. Bonds2

About 3-[(3-chloro-1-methylcyclopentyl)methyl]-2,3-dihydro-1-benzothiophene

3-[(3-chloro-1-methylcyclopentyl)methyl]-2,3-dihydro-1-benzothiophene (PubChem CID 116540293) has the molecular formula C15H19ClS and a molecular weight of 266.84 g/mol. Its IUPAC name is 3-[(3-chloro-1-methylcyclopentyl)methyl]-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name3-[(3-chloro-1-methylcyclopentyl)methyl]-2,3-dihydro-1-benzothiophene
PubChem CID116540293
Molecular FormulaC15H19ClS
Molecular Weight266.84 g/mol
Exact Mass266.09
IUPAC Name3-[(3-chloro-1-methylcyclopentyl)methyl]-2,3-dihydro-1-benzothiophene
SMILESCC1(CC2CSc3ccccc32)CCC(Cl)C1
InChIInChI=1S/C15H19ClS/c1-15(7-6-12(16)9-15)8-11-10-17-14-5-3-2-4-13(11)14/h2-5,11-12H,6-10H2,1H3
InChIKeyTZCHTCKCZWHRDF-UHFFFAOYSA-N
XLogP5.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.84
LogP ≤ 55.06
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

1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4,4-dimethylcyclohexane-1-carboxylic acid
CID 79218173
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methylcyclopentan-1-amine
CID 79226082
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylcyclohexane-1-carboxylic acid
CID 79226557
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-ethylcyclopentan-1-amine
CID 79226398
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-methylcyclopentan-1-amine
CID 79220613
N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cyclohexyl]methyl]propan-2-amine
CID 79215623
3-cyclopentyl-3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azetidine
CID 112571268
[(3R)-2,3-dihydro-1-benzothiophen-3-yl]methanol
CID 124511720
[3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methyloxolan-3-yl]methanol
CID 114535590
N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cyclopentyl]methyl]-2-methylpropan-1-amine
CID 79215728
1-(chloromethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylcyclohexan-1-amine
CID 79227012
4-(bromomethyl)-4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)oxane
CID 79226239

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-1-methylcyclopentyl)methyl]-2,3-dihydro-1-benzothiophene?
The IUPAC name of 3-[(3-chloro-1-methylcyclopentyl)methyl]-2,3-dihydro-1-benzothiophene (CID 116540293) is 3-[(3-chloro-1-methylcyclopentyl)methyl]-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 3-[(3-chloro-1-methylcyclopentyl)methyl]-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 3-[(3-chloro-1-methylcyclopentyl)methyl]-2,3-dihydro-1-benzothiophene is CC1(CC2CSc3ccccc32)CCC(Cl)C1.
What is the InChIKey of 3-[(3-chloro-1-methylcyclopentyl)methyl]-2,3-dihydro-1-benzothiophene?
The InChIKey is TZCHTCKCZWHRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClS/c1-15(7-6-12(16)9-15)8-11-10-17-14-5-3-2-4-13(11)14/h2-5,11-12H,6-10H2,1H3.
What are the key properties of 3-[(3-chloro-1-methylcyclopentyl)methyl]-2,3-dihydro-1-benzothiophene?
3-[(3-chloro-1-methylcyclopentyl)methyl]-2,3-dihydro-1-benzothiophene has a molecular weight of 266.84 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-1-methylcyclopentyl)methyl]-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 116540293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).