(5S)-3-bromo-9-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene;sulfane

C15H18BrF3N2OS — CID 167709901

IUPAC(5S)-3-bromo-9-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene;sulfane
SMILESFC(F)(F)c1ccc(CN2CCC[C@]3(CC(Br)=NO3)C2)cc1.S
InChIInChI=1S/C15H16BrF3N2O.H2S/c16-13-8-14(22-20-13)6-1-7-21(10-14)9-11-2-4-12(5-3-11)15(17,18)19;/h2-5H,1,6-10H2;1H2/t14-;/m0./s1
InChIKeyZQYRSTQCXAESFW-UQKRIMTDSA-N
MW411.29 g/mol
LogP4.28
Rot. Bonds2

About (5S)-3-bromo-9-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene;sulfane

(5S)-3-bromo-9-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene;sulfane (PubChem CID 167709901) has the molecular formula C15H18BrF3N2OS and a molecular weight of 411.29 g/mol. Its IUPAC name is (5S)-3-bromo-9-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene;sulfane.

Molecular Properties

Compound Name(5S)-3-bromo-9-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene;sulfane
PubChem CID167709901
Molecular FormulaC15H18BrF3N2OS
Molecular Weight411.29 g/mol
Exact Mass410.03
IUPAC Name(5S)-3-bromo-9-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene;sulfane
SMILESFC(F)(F)c1ccc(CN2CCC[C@]3(CC(Br)=NO3)C2)cc1.S
InChIInChI=1S/C15H16BrF3N2O.H2S/c16-13-8-14(22-20-13)6-1-7-21(10-14)9-11-2-4-12(5-3-11)15(17,18)19;/h2-5H,1,6-10H2;1H2/t14-;/m0./s1
InChIKeyZQYRSTQCXAESFW-UQKRIMTDSA-N
XLogP4.28
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.29
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-bromo-9-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene;sulfane?
The IUPAC name of (5S)-3-bromo-9-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene;sulfane (CID 167709901) is (5S)-3-bromo-9-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene;sulfane.
What is the SMILES notation for (5S)-3-bromo-9-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene;sulfane?
The canonical SMILES for (5S)-3-bromo-9-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene;sulfane is FC(F)(F)c1ccc(CN2CCC[C@]3(CC(Br)=NO3)C2)cc1.S.
What is the InChIKey of (5S)-3-bromo-9-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene;sulfane?
The InChIKey is ZQYRSTQCXAESFW-UQKRIMTDSA-N. The full InChI is InChI=1S/C15H16BrF3N2O.H2S/c16-13-8-14(22-20-13)6-1-7-21(10-14)9-11-2-4-12(5-3-11)15(17,18)19;/h2-5H,1,6-10H2;1H2/t14-;/m0./s1.
What are the key properties of (5S)-3-bromo-9-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene;sulfane?
(5S)-3-bromo-9-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene;sulfane has a molecular weight of 411.29 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-bromo-9-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene;sulfane is sourced from PubChem (CID 167709901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).