2-(1-bromo-2-thiophen-3-ylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene

C15H17BrS2 — CID 63542210

IUPAC2-(1-bromo-2-thiophen-3-ylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
SMILESBrC(Cc1ccsc1)c1cc2c(s1)CCCCC2
InChIInChI=1S/C15H17BrS2/c16-13(8-11-6-7-17-10-11)15-9-12-4-2-1-3-5-14(12)18-15/h6-7,9-10,13H,1-5,8H2
InChIKeyOUOKAZNFACLMQE-UHFFFAOYSA-N
MW341.34 g/mol
LogP5.76
Rot. Bonds3

About 2-(1-bromo-2-thiophen-3-ylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene

2-(1-bromo-2-thiophen-3-ylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene (PubChem CID 63542210) has the molecular formula C15H17BrS2 and a molecular weight of 341.34 g/mol. Its IUPAC name is 2-(1-bromo-2-thiophen-3-ylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene.

Molecular Properties

Compound Name2-(1-bromo-2-thiophen-3-ylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
PubChem CID63542210
Molecular FormulaC15H17BrS2
Molecular Weight341.34 g/mol
Exact Mass340.00
IUPAC Name2-(1-bromo-2-thiophen-3-ylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
SMILESBrC(Cc1ccsc1)c1cc2c(s1)CCCCC2
InChIInChI=1S/C15H17BrS2/c16-13(8-11-6-7-17-10-11)15-9-12-4-2-1-3-5-14(12)18-15/h6-7,9-10,13H,1-5,8H2
InChIKeyOUOKAZNFACLMQE-UHFFFAOYSA-N
XLogP5.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.34
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(1-bromo-2-thiophen-3-ylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene with MolForge

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Related Compounds

2-(1-bromo-2-thiophen-3-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene
CID 55223700
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-(3-bromophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 63529237
2-(1-bromo-2-thiophen-2-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene
CID 55224080
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-(1-bromo-2-thiophen-3-ylethyl)-5-methylthiophene
CID 63016860
2-(3-bromothiophen-2-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine
CID 115849224
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

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromo-2-thiophen-3-ylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene?
The IUPAC name of 2-(1-bromo-2-thiophen-3-ylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene (CID 63542210) is 2-(1-bromo-2-thiophen-3-ylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene.
What is the SMILES notation for 2-(1-bromo-2-thiophen-3-ylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene?
The canonical SMILES for 2-(1-bromo-2-thiophen-3-ylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene is BrC(Cc1ccsc1)c1cc2c(s1)CCCCC2.
What is the InChIKey of 2-(1-bromo-2-thiophen-3-ylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene?
The InChIKey is OUOKAZNFACLMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrS2/c16-13(8-11-6-7-17-10-11)15-9-12-4-2-1-3-5-14(12)18-15/h6-7,9-10,13H,1-5,8H2.
What are the key properties of 2-(1-bromo-2-thiophen-3-ylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene?
2-(1-bromo-2-thiophen-3-ylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene has a molecular weight of 341.34 g/mol, XLogP of 5.76, 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)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene is sourced from PubChem (CID 63542210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).