(3aS,7aR)-2-(trifluoromethylsulfanyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C9H10F3NO2S — CID 162402654

IUPAC(3aS,7aR)-2-(trifluoromethylsulfanyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CCCC[C@H]2C(=O)N1SC(F)(F)F
InChIInChI=1S/C9H10F3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h5-6H,1-4H2/t5-,6+
InChIKeyZWZCFAODJAPSPD-OLQVQODUSA-N
MW253.24 g/mol
LogP2.33
Rot. Bonds1

About (3aS,7aR)-2-(trifluoromethylsulfanyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aS,7aR)-2-(trifluoromethylsulfanyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 162402654) has the molecular formula C9H10F3NO2S and a molecular weight of 253.24 g/mol. Its IUPAC name is (3aS,7aR)-2-(trifluoromethylsulfanyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-(trifluoromethylsulfanyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID162402654
Molecular FormulaC9H10F3NO2S
Molecular Weight253.24 g/mol
Exact Mass253.04
IUPAC Name(3aS,7aR)-2-(trifluoromethylsulfanyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CCCC[C@H]2C(=O)N1SC(F)(F)F
InChIInChI=1S/C9H10F3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h5-6H,1-4H2/t5-,6+
InChIKeyZWZCFAODJAPSPD-OLQVQODUSA-N
XLogP2.33
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,7aR)-2-(trifluoromethylsulfanyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Related Compounds

(4aS,8aS)-2,3-dimethyl-4a,5,6,7,8,8a-hexahydrophthalazine-1,4-dione
CID 131855842
2-(3,3,3-trifluoro-2-hydroxypropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 104704511
2-[3-(aminomethyl)pentan-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 63764277
2,6-bis(trifluoromethylsulfanyl)cyclohexan-1-one
CID 141463721
(3aR,7aS)-2-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98353834
2-tert-butylsulfanyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 154283995
tricyclo[5.3.1.12,6]dodecane-11,12-dione
CID 605937
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl-trimethylazanium
CID 92541593
(3aS,7aR)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 19583864
2-[4-chloro-3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 3508914
2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 167284172
2-[2-(hydroxymethyl)cyclopentyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 106364697

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-(trifluoromethylsulfanyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-(trifluoromethylsulfanyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 162402654) is (3aS,7aR)-2-(trifluoromethylsulfanyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-(trifluoromethylsulfanyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-(trifluoromethylsulfanyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1[C@H]2CCCC[C@H]2C(=O)N1SC(F)(F)F.
What is the InChIKey of (3aS,7aR)-2-(trifluoromethylsulfanyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is ZWZCFAODJAPSPD-OLQVQODUSA-N. The full InChI is InChI=1S/C9H10F3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h5-6H,1-4H2/t5-,6+.
What are the key properties of (3aS,7aR)-2-(trifluoromethylsulfanyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,7aR)-2-(trifluoromethylsulfanyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 253.24 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-(trifluoromethylsulfanyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 162402654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).