3-(1-chloro-2-cyclopropylethyl)-1-benzothiophene

C13H13ClS — CID 63432700

IUPAC3-(1-chloro-2-cyclopropylethyl)-1-benzothiophene
SMILESClC(CC1CC1)c1csc2ccccc12
InChIInChI=1S/C13H13ClS/c14-12(7-9-5-6-9)11-8-15-13-4-2-1-3-10(11)13/h1-4,8-9,12H,5-7H2
InChIKeyXLWFZMZUHUDOHB-UHFFFAOYSA-N
MW236.77 g/mol
LogP4.98
Rot. Bonds3

About 3-(1-chloro-2-cyclopropylethyl)-1-benzothiophene

3-(1-chloro-2-cyclopropylethyl)-1-benzothiophene (PubChem CID 63432700) has the molecular formula C13H13ClS and a molecular weight of 236.77 g/mol. Its IUPAC name is 3-(1-chloro-2-cyclopropylethyl)-1-benzothiophene.

Molecular Properties

Compound Name3-(1-chloro-2-cyclopropylethyl)-1-benzothiophene
PubChem CID63432700
Molecular FormulaC13H13ClS
Molecular Weight236.77 g/mol
Exact Mass236.04
IUPAC Name3-(1-chloro-2-cyclopropylethyl)-1-benzothiophene
SMILESClC(CC1CC1)c1csc2ccccc12
InChIInChI=1S/C13H13ClS/c14-12(7-9-5-6-9)11-8-15-13-4-2-1-3-10(11)13/h1-4,8-9,12H,5-7H2
InChIKeyXLWFZMZUHUDOHB-UHFFFAOYSA-N
XLogP4.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.77
LogP ≤ 54.98
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

3-(1-chloro-2-cyclohexylethyl)-1-benzothiophene
CID 55200427
3-[(4-butylcyclohexyl)-chloromethyl]-1-benzothiophene
CID 63432704
3-[1-benzothiophen-3-yl(chloro)methyl]-1-benzothiophene
CID 63433274
1-(1-benzothiophen-3-yl)-2-cyclobutyl-N-methylethanamine
CID 115863679
1-(1-benzothiophen-3-yl)-N-(cyclopropylmethyl)ethane-1,2-diamine
CID 65386100
1-(1-benzothiophen-3-yl)-2-cyclohexyl-N-methylethanamine
CID 43485761
(S)-1-benzothiophen-3-yl(cyclopropyl)methanamine;hydrochloride
CID 171224597
1-benzothiophen-3-yl(chloro)methanamine
CID 116947843
(S)-1-benzothiophen-3-yl(cyclopentyl)methanamine
CID 93025479
3-[chloro(cyclohexyl)methyl]-1-benzothiophene;thionyl dichloride
CID 159655560
3-(1-benzothiophen-3-yl)-3-cyclopropylpropan-1-amine
CID 91516670
(1S)-2-amino-1-(1-benzothiophen-3-yl)ethanol
CID 94550197

Frequently Asked Questions

What is the IUPAC name of 3-(1-chloro-2-cyclopropylethyl)-1-benzothiophene?
The IUPAC name of 3-(1-chloro-2-cyclopropylethyl)-1-benzothiophene (CID 63432700) is 3-(1-chloro-2-cyclopropylethyl)-1-benzothiophene.
What is the SMILES notation for 3-(1-chloro-2-cyclopropylethyl)-1-benzothiophene?
The canonical SMILES for 3-(1-chloro-2-cyclopropylethyl)-1-benzothiophene is ClC(CC1CC1)c1csc2ccccc12.
What is the InChIKey of 3-(1-chloro-2-cyclopropylethyl)-1-benzothiophene?
The InChIKey is XLWFZMZUHUDOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClS/c14-12(7-9-5-6-9)11-8-15-13-4-2-1-3-10(11)13/h1-4,8-9,12H,5-7H2.
What are the key properties of 3-(1-chloro-2-cyclopropylethyl)-1-benzothiophene?
3-(1-chloro-2-cyclopropylethyl)-1-benzothiophene has a molecular weight of 236.77 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloro-2-cyclopropylethyl)-1-benzothiophene is sourced from PubChem (CID 63432700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).