[(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-(1H-pyrrol-3-yl)methanone

C13H15F3N2O3S — CID 136587949

IUPAC[(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-(1H-pyrrol-3-yl)methanone
SMILESO=C(c1cc[nH]c1)N1C[C@@H]2[C@@](C(F)(F)F)(CCCS2(=O)=O)C1
InChIInChI=1S/C13H15F3N2O3S/c14-13(15,16)12-3-1-5-22(20,21)10(12)7-18(8-12)11(19)9-2-4-17-6-9/h2,4,6,10,17H,1,3,5,7-8H2/t10-,12-/m1/s1
InChIKeyBHARHLCAHXYFBC-ZYHUDNBSSA-N
MW336.34 g/mol
LogP1.60
Rot. Bonds1

About [(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-(1H-pyrrol-3-yl)methanone

[(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-(1H-pyrrol-3-yl)methanone (PubChem CID 136587949) has the molecular formula C13H15F3N2O3S and a molecular weight of 336.34 g/mol. Its IUPAC name is [(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-(1H-pyrrol-3-yl)methanone.

Molecular Properties

Compound Name[(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-(1H-pyrrol-3-yl)methanone
PubChem CID136587949
Molecular FormulaC13H15F3N2O3S
Molecular Weight336.34 g/mol
Exact Mass336.08
IUPAC Name[(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-(1H-pyrrol-3-yl)methanone
SMILESO=C(c1cc[nH]c1)N1C[C@@H]2[C@@](C(F)(F)F)(CCCS2(=O)=O)C1
InChIInChI=1S/C13H15F3N2O3S/c14-13(15,16)12-3-1-5-22(20,21)10(12)7-18(8-12)11(19)9-2-4-17-6-9/h2,4,6,10,17H,1,3,5,7-8H2/t10-,12-/m1/s1
InChIKeyBHARHLCAHXYFBC-ZYHUDNBSSA-N
XLogP1.60
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-(1H-pyrrol-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-(1H-pyrrol-3-yl)methanone?
The IUPAC name of [(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-(1H-pyrrol-3-yl)methanone (CID 136587949) is [(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-(1H-pyrrol-3-yl)methanone.
What is the SMILES notation for [(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-(1H-pyrrol-3-yl)methanone?
The canonical SMILES for [(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-(1H-pyrrol-3-yl)methanone is O=C(c1cc[nH]c1)N1C[C@@H]2[C@@](C(F)(F)F)(CCCS2(=O)=O)C1.
What is the InChIKey of [(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-(1H-pyrrol-3-yl)methanone?
The InChIKey is BHARHLCAHXYFBC-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H15F3N2O3S/c14-13(15,16)12-3-1-5-22(20,21)10(12)7-18(8-12)11(19)9-2-4-17-6-9/h2,4,6,10,17H,1,3,5,7-8H2/t10-,12-/m1/s1.
What are the key properties of [(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-(1H-pyrrol-3-yl)methanone?
[(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-(1H-pyrrol-3-yl)methanone has a molecular weight of 336.34 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-(1H-pyrrol-3-yl)methanone is sourced from PubChem (CID 136587949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).