2-(1-bromo-2-thiophen-3-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene

C14H15BrS2 — CID 55223700

IUPAC2-(1-bromo-2-thiophen-3-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene
SMILESBrC(Cc1ccsc1)c1cc2c(s1)CCCC2
InChIInChI=1S/C14H15BrS2/c15-12(7-10-5-6-16-9-10)14-8-11-3-1-2-4-13(11)17-14/h5-6,8-9,12H,1-4,7H2
InChIKeyFOWBQBJKGMRPNR-UHFFFAOYSA-N
MW327.31 g/mol
LogP5.37
Rot. Bonds3

About 2-(1-bromo-2-thiophen-3-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene

2-(1-bromo-2-thiophen-3-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene (PubChem CID 55223700) has the molecular formula C14H15BrS2 and a molecular weight of 327.31 g/mol. Its IUPAC name is 2-(1-bromo-2-thiophen-3-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene.

Molecular Properties

Compound Name2-(1-bromo-2-thiophen-3-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene
PubChem CID55223700
Molecular FormulaC14H15BrS2
Molecular Weight327.31 g/mol
Exact Mass325.98
IUPAC Name2-(1-bromo-2-thiophen-3-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene
SMILESBrC(Cc1ccsc1)c1cc2c(s1)CCCC2
InChIInChI=1S/C14H15BrS2/c15-12(7-10-5-6-16-9-10)14-8-11-3-1-2-4-13(11)17-14/h5-6,8-9,12H,1-4,7H2
InChIKeyFOWBQBJKGMRPNR-UHFFFAOYSA-N
XLogP5.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.31
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(1-bromo-2-thiophen-3-ylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
CID 63542210
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-thiophen-3-ylethanol
CID 63016158
2-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 63530771
2-(1-bromo-2-thiophen-2-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene
CID 55224080
2-[1-bromo-2-(3-bromophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 63529237
2-[1-bromo-2-(4-nitrophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 63544677
2-[2-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethyl]-5-methylpyridine
CID 66454224
2-(4-bromophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol
CID 63518430
2-[2-bromo-2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethyl]quinoline
CID 66459039
2-phenyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 61078811
[1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-2-thiophen-3-ylethyl]hydrazine
CID 105297674
2-(3,4-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 63527268

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromo-2-thiophen-3-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene?
The IUPAC name of 2-(1-bromo-2-thiophen-3-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene (CID 55223700) is 2-(1-bromo-2-thiophen-3-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene.
What is the SMILES notation for 2-(1-bromo-2-thiophen-3-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene?
The canonical SMILES for 2-(1-bromo-2-thiophen-3-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene is BrC(Cc1ccsc1)c1cc2c(s1)CCCC2.
What is the InChIKey of 2-(1-bromo-2-thiophen-3-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene?
The InChIKey is FOWBQBJKGMRPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrS2/c15-12(7-10-5-6-16-9-10)14-8-11-3-1-2-4-13(11)17-14/h5-6,8-9,12H,1-4,7H2.
What are the key properties of 2-(1-bromo-2-thiophen-3-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene?
2-(1-bromo-2-thiophen-3-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene has a molecular weight of 327.31 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromo-2-thiophen-3-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene is sourced from PubChem (CID 55223700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).