9-benzyl-7-bromo-1,4-dithiaspiro[4.5]dec-6-ene

C15H17BrS2 — CID 71334195

IUPAC9-benzyl-7-bromo-1,4-dithiaspiro[4.5]dec-6-ene
SMILESBrC1=CC2(CC(Cc3ccccc3)C1)SCCS2
InChIInChI=1S/C15H17BrS2/c16-14-9-13(8-12-4-2-1-3-5-12)10-15(11-14)17-6-7-18-15/h1-5,11,13H,6-10H2
InChIKeyCRMJKQGDMFFEOW-UHFFFAOYSA-N
MW341.34 g/mol
LogP5.09
Rot. Bonds2

About 9-benzyl-7-bromo-1,4-dithiaspiro[4.5]dec-6-ene

9-benzyl-7-bromo-1,4-dithiaspiro[4.5]dec-6-ene (PubChem CID 71334195) has the molecular formula C15H17BrS2 and a molecular weight of 341.34 g/mol. Its IUPAC name is 9-benzyl-7-bromo-1,4-dithiaspiro[4.5]dec-6-ene.

Molecular Properties

Compound Name9-benzyl-7-bromo-1,4-dithiaspiro[4.5]dec-6-ene
PubChem CID71334195
Molecular FormulaC15H17BrS2
Molecular Weight341.34 g/mol
Exact Mass340.00
IUPAC Name9-benzyl-7-bromo-1,4-dithiaspiro[4.5]dec-6-ene
SMILESBrC1=CC2(CC(Cc3ccccc3)C1)SCCS2
InChIInChI=1S/C15H17BrS2/c16-14-9-13(8-12-4-2-1-3-5-12)10-15(11-14)17-6-7-18-15/h1-5,11,13H,6-10H2
InChIKeyCRMJKQGDMFFEOW-UHFFFAOYSA-N
XLogP5.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.34
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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4-benzylphosphinane
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4-benzyl-2-(methoxymethyl)-2-methylpiperidine
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4-(4-benzylpiperidin-1-yl)-3-bromopyridine
CID 104778025
4-benzyl-1-[(2,2-diphenyl-1,3-dithiolan-4-yl)methyl]piperidine
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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-7-bromo-1,4-dithiaspiro[4.5]dec-6-ene?
The IUPAC name of 9-benzyl-7-bromo-1,4-dithiaspiro[4.5]dec-6-ene (CID 71334195) is 9-benzyl-7-bromo-1,4-dithiaspiro[4.5]dec-6-ene.
What is the SMILES notation for 9-benzyl-7-bromo-1,4-dithiaspiro[4.5]dec-6-ene?
The canonical SMILES for 9-benzyl-7-bromo-1,4-dithiaspiro[4.5]dec-6-ene is BrC1=CC2(CC(Cc3ccccc3)C1)SCCS2.
What is the InChIKey of 9-benzyl-7-bromo-1,4-dithiaspiro[4.5]dec-6-ene?
The InChIKey is CRMJKQGDMFFEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrS2/c16-14-9-13(8-12-4-2-1-3-5-12)10-15(11-14)17-6-7-18-15/h1-5,11,13H,6-10H2.
What are the key properties of 9-benzyl-7-bromo-1,4-dithiaspiro[4.5]dec-6-ene?
9-benzyl-7-bromo-1,4-dithiaspiro[4.5]dec-6-ene has a molecular weight of 341.34 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-7-bromo-1,4-dithiaspiro[4.5]dec-6-ene is sourced from PubChem (CID 71334195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).