2-[2-bromo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]pyridine

C15H16BrNS — CID 66454392

IUPAC2-[2-bromo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]pyridine
SMILESBrC(Cc1ccccn1)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H16BrNS/c16-13(10-12-6-3-4-8-17-12)15-9-11-5-1-2-7-14(11)18-15/h3-4,6,8-9,13H,1-2,5,7,10H2
InChIKeyVEIXQKCRIGCIIB-UHFFFAOYSA-N
MW322.27 g/mol
LogP4.70
Rot. Bonds3

About 2-[2-bromo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]pyridine

2-[2-bromo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]pyridine (PubChem CID 66454392) has the molecular formula C15H16BrNS and a molecular weight of 322.27 g/mol. Its IUPAC name is 2-[2-bromo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]pyridine.

Molecular Properties

Compound Name2-[2-bromo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]pyridine
PubChem CID66454392
Molecular FormulaC15H16BrNS
Molecular Weight322.27 g/mol
Exact Mass321.02
IUPAC Name2-[2-bromo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]pyridine
SMILESBrC(Cc1ccccn1)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H16BrNS/c16-13(10-12-6-3-4-8-17-12)15-9-11-5-1-2-7-14(11)18-15/h3-4,6,8-9,13H,1-2,5,7,10H2
InChIKeyVEIXQKCRIGCIIB-UHFFFAOYSA-N
XLogP4.70
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 54.70
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-[2-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethyl]pyridine
CID 66454396
2-[2-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethyl]-5-methylpyridine
CID 66454224
2-[2-bromo-2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethyl]quinoline
CID 66459039
2-(1-bromo-2-thiophen-2-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene
CID 55224080
2-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 63530771
2-[2-bromo-2-(5-bromo-4-methylthiophen-2-yl)ethyl]pyridine
CID 79996962
2-(1-bromo-2-thiophen-3-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene
CID 55223700
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-(1-bromo-2-thiophen-3-ylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
CID 63542210
2-phenyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 61078811
2-[2-chloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]-3-methylpyridine
CID 66459996

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]pyridine?
The IUPAC name of 2-[2-bromo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]pyridine (CID 66454392) is 2-[2-bromo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]pyridine.
What is the SMILES notation for 2-[2-bromo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]pyridine?
The canonical SMILES for 2-[2-bromo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]pyridine is BrC(Cc1ccccn1)c1cc2c(s1)CCCC2.
What is the InChIKey of 2-[2-bromo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]pyridine?
The InChIKey is VEIXQKCRIGCIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNS/c16-13(10-12-6-3-4-8-17-12)15-9-11-5-1-2-7-14(11)18-15/h3-4,6,8-9,13H,1-2,5,7,10H2.
What are the key properties of 2-[2-bromo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]pyridine?
2-[2-bromo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]pyridine has a molecular weight of 322.27 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]pyridine is sourced from PubChem (CID 66454392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).