10-benzyl-4,5-dibromo-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-diene

C16H15Br2NS — CID 131727030

IUPAC10-benzyl-4,5-dibromo-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-diene
SMILESBrc1sc2c(c1Br)CC1CN(Cc3ccccc3)CC21
InChIInChI=1S/C16H15Br2NS/c17-14-12-6-11-8-19(7-10-4-2-1-3-5-10)9-13(11)15(12)20-16(14)18/h1-5,11,13H,6-9H2
InChIKeyDXNOHXYUPAVQJH-UHFFFAOYSA-N
MW413.18 g/mol
LogP5.04
Rot. Bonds2

About 10-benzyl-4,5-dibromo-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-diene

10-benzyl-4,5-dibromo-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-diene (PubChem CID 131727030) has the molecular formula C16H15Br2NS and a molecular weight of 413.18 g/mol. Its IUPAC name is 10-benzyl-4,5-dibromo-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-diene.

Molecular Properties

Compound Name10-benzyl-4,5-dibromo-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-diene
PubChem CID131727030
Molecular FormulaC16H15Br2NS
Molecular Weight413.18 g/mol
Exact Mass410.93
IUPAC Name10-benzyl-4,5-dibromo-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-diene
SMILESBrc1sc2c(c1Br)CC1CN(Cc3ccccc3)CC21
InChIInChI=1S/C16H15Br2NS/c17-14-12-6-11-8-19(7-10-4-2-1-3-5-10)9-13(11)15(12)20-16(14)18/h1-5,11,13H,6-9H2
InChIKeyDXNOHXYUPAVQJH-UHFFFAOYSA-N
XLogP5.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.18
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 10-benzyl-4,5-dibromo-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-diene with MolForge

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Related Compounds

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CID 131727029
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CID 70581599
1-benzyl-3,4-diphenylpyrrolidine
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CID 51614151
1-benzyl-4-phenylpyrrolidin-3-ol
CID 12044053
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CID 24823154
(4aS,9bR)-2-benzyl-8-bromo-6-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine
CID 58827029
3,6-dibenzyl-3,6-diazabicyclo[3.2.0]heptane
CID 134073287
2-[(3S,4R)-1-benzyl-4-(2-hydroxyphenyl)pyrrolidin-3-yl]phenol
CID 70345589
3-benzyl-3-azabicyclo[3.1.1]heptan-6-amine;dihydrochloride
CID 154704150
(3aR,9bR)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole
CID 15391229

Frequently Asked Questions

What is the IUPAC name of 10-benzyl-4,5-dibromo-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-diene?
The IUPAC name of 10-benzyl-4,5-dibromo-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-diene (CID 131727030) is 10-benzyl-4,5-dibromo-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-diene.
What is the SMILES notation for 10-benzyl-4,5-dibromo-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-diene?
The canonical SMILES for 10-benzyl-4,5-dibromo-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-diene is Brc1sc2c(c1Br)CC1CN(Cc3ccccc3)CC21.
What is the InChIKey of 10-benzyl-4,5-dibromo-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-diene?
The InChIKey is DXNOHXYUPAVQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2NS/c17-14-12-6-11-8-19(7-10-4-2-1-3-5-10)9-13(11)15(12)20-16(14)18/h1-5,11,13H,6-9H2.
What are the key properties of 10-benzyl-4,5-dibromo-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-diene?
10-benzyl-4,5-dibromo-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-diene has a molecular weight of 413.18 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-benzyl-4,5-dibromo-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-diene is sourced from PubChem (CID 131727030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).