3-[[3-(trifluoromethyl)phenyl]methyl]-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide

C15H15F3O2S — CID 171974194

IUPAC3-[[3-(trifluoromethyl)phenyl]methyl]-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide
SMILESO=S1(=O)C2C=C(Cc3cccc(C(F)(F)F)c3)CC1CC2
InChIInChI=1S/C15H15F3O2S/c16-15(17,18)12-3-1-2-10(7-12)6-11-8-13-4-5-14(9-11)21(13,19)20/h1-3,7-8,13-14H,4-6,9H2
InChIKeyPBAFLMPPXAMLKM-UHFFFAOYSA-N
MW316.34 g/mol
LogP3.52
Rot. Bonds2

About 3-[[3-(trifluoromethyl)phenyl]methyl]-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide

3-[[3-(trifluoromethyl)phenyl]methyl]-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide (PubChem CID 171974194) has the molecular formula C15H15F3O2S and a molecular weight of 316.34 g/mol. Its IUPAC name is 3-[[3-(trifluoromethyl)phenyl]methyl]-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide.

Molecular Properties

Compound Name3-[[3-(trifluoromethyl)phenyl]methyl]-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide
PubChem CID171974194
Molecular FormulaC15H15F3O2S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Name3-[[3-(trifluoromethyl)phenyl]methyl]-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide
SMILESO=S1(=O)C2C=C(Cc3cccc(C(F)(F)F)c3)CC1CC2
InChIInChI=1S/C15H15F3O2S/c16-15(17,18)12-3-1-2-10(7-12)6-11-8-13-4-5-14(9-11)21(13,19)20/h1-3,7-8,13-14H,4-6,9H2
InChIKeyPBAFLMPPXAMLKM-UHFFFAOYSA-N
XLogP3.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(trifluoromethyl)phenyl]methyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
CID 171973710
3-[[3-(trifluoromethyl)phenyl]methyl]cyclohex-2-en-1-amine
CID 65171795
3-[[3-(trifluoromethyl)phenyl]methyl]cyclohept-2-en-1-one
CID 107382752
benzyl 3-[[3-(trifluoromethyl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967933
9H-fluoren-9-ylmethyl 3-[[3-(trifluoromethyl)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965459
2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine
CID 121010377
N-(2-amino-2-oxoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopentanecarboxamide
CID 144887966
1-cyclohexyl-2-[3-(trifluoromethyl)phenyl]ethanone
CID 55095836
5-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-amine
CID 174685755
2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 176730709
1-N,2-N-bis[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1,2-diamine;dihydrochloride
CID 51040821
benzyl 7-[[3-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967413

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(trifluoromethyl)phenyl]methyl]-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide?
The IUPAC name of 3-[[3-(trifluoromethyl)phenyl]methyl]-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide (CID 171974194) is 3-[[3-(trifluoromethyl)phenyl]methyl]-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide.
What is the SMILES notation for 3-[[3-(trifluoromethyl)phenyl]methyl]-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide?
The canonical SMILES for 3-[[3-(trifluoromethyl)phenyl]methyl]-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide is O=S1(=O)C2C=C(Cc3cccc(C(F)(F)F)c3)CC1CC2.
What is the InChIKey of 3-[[3-(trifluoromethyl)phenyl]methyl]-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide?
The InChIKey is PBAFLMPPXAMLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3O2S/c16-15(17,18)12-3-1-2-10(7-12)6-11-8-13-4-5-14(9-11)21(13,19)20/h1-3,7-8,13-14H,4-6,9H2.
What are the key properties of 3-[[3-(trifluoromethyl)phenyl]methyl]-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide?
3-[[3-(trifluoromethyl)phenyl]methyl]-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide has a molecular weight of 316.34 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(trifluoromethyl)phenyl]methyl]-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide is sourced from PubChem (CID 171974194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).