1,1,1,3,3,3-hexafluoropropan-2-yl 5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-dihydroisoindole-2-carboxylate

C16H16F6N2O4S — CID 138619132

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-dihydroisoindole-2-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(N3CCS(=O)(=O)CC3)cc2C1
InChIInChI=1S/C16H16F6N2O4S/c17-15(18,19)13(16(20,21)22)28-14(25)24-8-10-1-2-12(7-11(10)9-24)23-3-5-29(26,27)6-4-23/h1-2,7,13H,3-6,8-9H2
InChIKeyUXKDVCLPQQRLCK-UHFFFAOYSA-N
MW446.37 g/mol
LogP2.87
Rot. Bonds2

About 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-dihydroisoindole-2-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-dihydroisoindole-2-carboxylate (PubChem CID 138619132) has the molecular formula C16H16F6N2O4S and a molecular weight of 446.37 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-dihydroisoindole-2-carboxylate
PubChem CID138619132
Molecular FormulaC16H16F6N2O4S
Molecular Weight446.37 g/mol
Exact Mass446.07
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-dihydroisoindole-2-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(N3CCS(=O)(=O)CC3)cc2C1
InChIInChI=1S/C16H16F6N2O4S/c17-15(18,19)13(16(20,21)22)28-14(25)24-8-10-1-2-12(7-11(10)9-24)23-3-5-29(26,27)6-4-23/h1-2,7,13H,3-6,8-9H2
InChIKeyUXKDVCLPQQRLCK-UHFFFAOYSA-N
XLogP2.87
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.37
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-dihydroisoindole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-dihydroisoindole-2-carboxylate (CID 138619132) is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-dihydroisoindole-2-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(N3CCS(=O)(=O)CC3)cc2C1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is UXKDVCLPQQRLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F6N2O4S/c17-15(18,19)13(16(20,21)22)28-14(25)24-8-10-1-2-12(7-11(10)9-24)23-3-5-29(26,27)6-4-23/h1-2,7,13H,3-6,8-9H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-dihydroisoindole-2-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 446.37 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 138619132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).