ethyl (3R)-1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,5,2-dithiazepane-3-carboxylate

C15H18F3NO4S2 — CID 51359584

IUPACethyl (3R)-1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,5,2-dithiazepane-3-carboxylate
SMILESCCOC(=O)[C@@H]1CSCCS(=O)(=O)N1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H18F3NO4S2/c1-2-23-14(20)13-10-24-7-8-25(21,22)19(13)9-11-3-5-12(6-4-11)15(16,17)18/h3-6,13H,2,7-10H2,1H3/t13-/m0/s1
InChIKeyOXEUPRSTGYQNFU-ZDUSSCGKSA-N
MW397.44 g/mol
LogP2.52
Rot. Bonds4

About ethyl (3R)-1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,5,2-dithiazepane-3-carboxylate

ethyl (3R)-1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,5,2-dithiazepane-3-carboxylate (PubChem CID 51359584) has the molecular formula C15H18F3NO4S2 and a molecular weight of 397.44 g/mol. Its IUPAC name is ethyl (3R)-1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,5,2-dithiazepane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,5,2-dithiazepane-3-carboxylate
PubChem CID51359584
Molecular FormulaC15H18F3NO4S2
Molecular Weight397.44 g/mol
Exact Mass397.06
IUPAC Nameethyl (3R)-1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,5,2-dithiazepane-3-carboxylate
SMILESCCOC(=O)[C@@H]1CSCCS(=O)(=O)N1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H18F3NO4S2/c1-2-23-14(20)13-10-24-7-8-25(21,22)19(13)9-11-3-5-12(6-4-11)15(16,17)18/h3-6,13H,2,7-10H2,1H3/t13-/m0/s1
InChIKeyOXEUPRSTGYQNFU-ZDUSSCGKSA-N
XLogP2.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (3R)-1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,5,2-dithiazepane-3-carboxylate with MolForge

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Related Compounds

Ethyl 2-[(2-bromo-5-fluorophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
CID 51359659
ethyl (3R)-2-[(2-bromophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
CID 45479952
Ethyl 2-[(2,4-difluorophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
CID 51359655
Methyl 5-benzyl-1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazepane-3-carboxylate
CID 60156729
Methyl 5-[(4-fluorophenyl)methyl]-1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazepane-3-carboxylate
CID 60156731
Methyl 1,1-dioxo-5-(2-phenylethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazepane-3-carboxylate
CID 60156732
Ethyl 2-[(4-fluorophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
CID 51359654
Ethyl 2-[(3-fluorophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
CID 51359661
Methyl 5-(2-methylpropyl)-1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazepane-3-carboxylate
CID 60156725
Methyl 5-cyclopentyl-1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazepane-3-carboxylate
CID 60156726
Methyl 5-hexyl-1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazepane-3-carboxylate
CID 60156727
Ethyl 2-[(4-bromophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
CID 51359650

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,5,2-dithiazepane-3-carboxylate?
The IUPAC name of ethyl (3R)-1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,5,2-dithiazepane-3-carboxylate (CID 51359584) is ethyl (3R)-1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,5,2-dithiazepane-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,5,2-dithiazepane-3-carboxylate?
The canonical SMILES for ethyl (3R)-1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,5,2-dithiazepane-3-carboxylate is CCOC(=O)[C@@H]1CSCCS(=O)(=O)N1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl (3R)-1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,5,2-dithiazepane-3-carboxylate?
The InChIKey is OXEUPRSTGYQNFU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18F3NO4S2/c1-2-23-14(20)13-10-24-7-8-25(21,22)19(13)9-11-3-5-12(6-4-11)15(16,17)18/h3-6,13H,2,7-10H2,1H3/t13-/m0/s1.
What are the key properties of ethyl (3R)-1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,5,2-dithiazepane-3-carboxylate?
ethyl (3R)-1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,5,2-dithiazepane-3-carboxylate has a molecular weight of 397.44 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,5,2-dithiazepane-3-carboxylate is sourced from PubChem (CID 51359584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).