(4aR,7aR)-6-benzyl-7a-(trifluoromethyl)-2,3,4,4a,5,7-hexahydrothiopyrano[2,3-c]pyrrole 1,1-dioxide

C15H18F3NO2S — CID 162412394

IUPAC(4aR,7aR)-6-benzyl-7a-(trifluoromethyl)-2,3,4,4a,5,7-hexahydrothiopyrano[2,3-c]pyrrole 1,1-dioxide
SMILESO=S1(=O)CCC[C@@H]2CN(Cc3ccccc3)C[C@@]21C(F)(F)F
InChIInChI=1S/C15H18F3NO2S/c16-15(17,18)14-11-19(9-12-5-2-1-3-6-12)10-13(14)7-4-8-22(14,20)21/h1-3,5-6,13H,4,7-11H2/t13-,14+/m1/s1
InChIKeyOXFSODWMHQWCNH-KGLIPLIRSA-N
MW333.38 g/mol
LogP2.63
Rot. Bonds2

About (4aR,7aR)-6-benzyl-7a-(trifluoromethyl)-2,3,4,4a,5,7-hexahydrothiopyrano[2,3-c]pyrrole 1,1-dioxide

(4aR,7aR)-6-benzyl-7a-(trifluoromethyl)-2,3,4,4a,5,7-hexahydrothiopyrano[2,3-c]pyrrole 1,1-dioxide (PubChem CID 162412394) has the molecular formula C15H18F3NO2S and a molecular weight of 333.38 g/mol. Its IUPAC name is (4aR,7aR)-6-benzyl-7a-(trifluoromethyl)-2,3,4,4a,5,7-hexahydrothiopyrano[2,3-c]pyrrole 1,1-dioxide.

Molecular Properties

Compound Name(4aR,7aR)-6-benzyl-7a-(trifluoromethyl)-2,3,4,4a,5,7-hexahydrothiopyrano[2,3-c]pyrrole 1,1-dioxide
PubChem CID162412394
Molecular FormulaC15H18F3NO2S
Molecular Weight333.38 g/mol
Exact Mass333.10
IUPAC Name(4aR,7aR)-6-benzyl-7a-(trifluoromethyl)-2,3,4,4a,5,7-hexahydrothiopyrano[2,3-c]pyrrole 1,1-dioxide
SMILESO=S1(=O)CCC[C@@H]2CN(Cc3ccccc3)C[C@@]21C(F)(F)F
InChIInChI=1S/C15H18F3NO2S/c16-15(17,18)14-11-19(9-12-5-2-1-3-6-12)10-13(14)7-4-8-22(14,20)21/h1-3,5-6,13H,4,7-11H2/t13-,14+/m1/s1
InChIKeyOXFSODWMHQWCNH-KGLIPLIRSA-N
XLogP2.63
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR,7aR)-6-benzyl-7a-(trifluoromethyl)-2,3,4,4a,5,7-hexahydrothiopyrano[2,3-c]pyrrole 1,1-dioxide with MolForge

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Related Compounds

4-Benzylthiomorpholine 1,1-Dioxide
CID 318454
4-[3-(Trifluoromethyl)benzyl]-1lambda~6~,4-thiazinane-1,1-dione
CID 3325305
4-[2-(Trifluoromethyl)benzyl]-1lambda~6~,4-thiazinane-1,1-dione
CID 3837112
4-(4-Fluorobenzyl)-1lambda~6~,4-thiazinane-1,1-dione
CID 2767991
4-[(2,4-Difluorophenyl)methyl]-1,4-thiazinane 1,1-dioxide
CID 2806246
1-Benzyl-4-(trifluoromethyl)pyrrolidine-3-sulfonic acid dimethylamide
CID 129876814
1-Benzyl-4-(trifluoromethyl)-3-methanesulfonylpyrrolidine
CID 129876881
(1S,5S)-3-benzyl-1-(trifluoromethyl)-6lambda6-thia-3-azabicyclo[3.2.0]heptane 6,6-dioxide
CID 162412396
N-ethyl-N-[(3-fluorophenyl)methyl]-1,1-dioxothiolan-3-amine
CID 53532399
2-(3-Fluorophenyl)-3-methyl-1-(3-methylsulfonylpropyl)pyrrolidine
CID 71865866
N-methyl-3-methylsulfonyl-N-[(2,4,5-trifluorophenyl)methyl]propan-1-amine
CID 75515014
7-Benzyl-9,9-difluoro-3lambda6-thia-7-azabicyclo[3.3.1]nonane-3,3-dione
CID 86812417

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-6-benzyl-7a-(trifluoromethyl)-2,3,4,4a,5,7-hexahydrothiopyrano[2,3-c]pyrrole 1,1-dioxide?
The IUPAC name of (4aR,7aR)-6-benzyl-7a-(trifluoromethyl)-2,3,4,4a,5,7-hexahydrothiopyrano[2,3-c]pyrrole 1,1-dioxide (CID 162412394) is (4aR,7aR)-6-benzyl-7a-(trifluoromethyl)-2,3,4,4a,5,7-hexahydrothiopyrano[2,3-c]pyrrole 1,1-dioxide.
What is the SMILES notation for (4aR,7aR)-6-benzyl-7a-(trifluoromethyl)-2,3,4,4a,5,7-hexahydrothiopyrano[2,3-c]pyrrole 1,1-dioxide?
The canonical SMILES for (4aR,7aR)-6-benzyl-7a-(trifluoromethyl)-2,3,4,4a,5,7-hexahydrothiopyrano[2,3-c]pyrrole 1,1-dioxide is O=S1(=O)CCC[C@@H]2CN(Cc3ccccc3)C[C@@]21C(F)(F)F.
What is the InChIKey of (4aR,7aR)-6-benzyl-7a-(trifluoromethyl)-2,3,4,4a,5,7-hexahydrothiopyrano[2,3-c]pyrrole 1,1-dioxide?
The InChIKey is OXFSODWMHQWCNH-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H18F3NO2S/c16-15(17,18)14-11-19(9-12-5-2-1-3-6-12)10-13(14)7-4-8-22(14,20)21/h1-3,5-6,13H,4,7-11H2/t13-,14+/m1/s1.
What are the key properties of (4aR,7aR)-6-benzyl-7a-(trifluoromethyl)-2,3,4,4a,5,7-hexahydrothiopyrano[2,3-c]pyrrole 1,1-dioxide?
(4aR,7aR)-6-benzyl-7a-(trifluoromethyl)-2,3,4,4a,5,7-hexahydrothiopyrano[2,3-c]pyrrole 1,1-dioxide has a molecular weight of 333.38 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-6-benzyl-7a-(trifluoromethyl)-2,3,4,4a,5,7-hexahydrothiopyrano[2,3-c]pyrrole 1,1-dioxide is sourced from PubChem (CID 162412394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).