2-(cycloheptanecarbonyloxy)ethyl-(trifluoromethylsulfanyl)azanide

C11H17F3NO2S- — CID 162451101

IUPAC2-(cycloheptanecarbonyloxy)ethyl-(trifluoromethylsulfanyl)azanide
SMILESO=C(OCC[N-]SC(F)(F)F)C1CCCCCC1
InChIInChI=1S/C11H17F3NO2S/c12-11(13,14)18-15-7-8-17-10(16)9-5-3-1-2-4-6-9/h9H,1-8H2/q-1
InChIKeyWYELOTRSYQXOJB-UHFFFAOYSA-N
MW284.32 g/mol
LogP4.04
Rot. Bonds5

About 2-(cycloheptanecarbonyloxy)ethyl-(trifluoromethylsulfanyl)azanide

2-(cycloheptanecarbonyloxy)ethyl-(trifluoromethylsulfanyl)azanide (PubChem CID 162451101) has the molecular formula C11H17F3NO2S- and a molecular weight of 284.32 g/mol. Its IUPAC name is 2-(cycloheptanecarbonyloxy)ethyl-(trifluoromethylsulfanyl)azanide.

Molecular Properties

Compound Name2-(cycloheptanecarbonyloxy)ethyl-(trifluoromethylsulfanyl)azanide
PubChem CID162451101
Molecular FormulaC11H17F3NO2S-
Molecular Weight284.32 g/mol
Exact Mass284.09
IUPAC Name2-(cycloheptanecarbonyloxy)ethyl-(trifluoromethylsulfanyl)azanide
SMILESO=C(OCC[N-]SC(F)(F)F)C1CCCCCC1
InChIInChI=1S/C11H17F3NO2S/c12-11(13,14)18-15-7-8-17-10(16)9-5-3-1-2-4-6-9/h9H,1-8H2/q-1
InChIKeyWYELOTRSYQXOJB-UHFFFAOYSA-N
XLogP4.04
TPSA40.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(cycloheptanecarbonyloxy)ethyl-(trifluoromethylsulfanyl)azanide with MolForge

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

Launch Full Analysis

Related Compounds

(4,4-difluoro-3,3-dimethylpentyl) cyclohexanecarboxylate
CID 118696020
2-(2,2,2-trifluoroethylamino)ethyl cycloheptanecarboxylate
CID 67966979
2-aminoethyl cyclohexanecarboxylate;hydrochloride
CID 67519694
2-[bis[2-(cyclohexanecarbonyloxy)ethyl]amino]ethyl cyclohexanecarboxylate
CID 59203981
[4-(aminodisulfanyl)-3,4,4-trifluoro-3-methylbutyl] cyclohexanecarboxylate
CID 144560325
(3-amino-2,2-difluoropropyl) cyclohexanecarboxylate
CID 157087017
2-fluoroethyl cyclobutanecarboxylate
CID 45090053
2-(cyclohexanecarbonyloxy)ethanesulfonic acid
CID 59360397
2-(cyclononanecarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 129070762
3-bromopropyl cyclopentanecarboxylate
CID 10776091
2-propoxyethyl cyclohexanecarboxylate
CID 66700127
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516

Frequently Asked Questions

What is the IUPAC name of 2-(cycloheptanecarbonyloxy)ethyl-(trifluoromethylsulfanyl)azanide?
The IUPAC name of 2-(cycloheptanecarbonyloxy)ethyl-(trifluoromethylsulfanyl)azanide (CID 162451101) is 2-(cycloheptanecarbonyloxy)ethyl-(trifluoromethylsulfanyl)azanide.
What is the SMILES notation for 2-(cycloheptanecarbonyloxy)ethyl-(trifluoromethylsulfanyl)azanide?
The canonical SMILES for 2-(cycloheptanecarbonyloxy)ethyl-(trifluoromethylsulfanyl)azanide is O=C(OCC[N-]SC(F)(F)F)C1CCCCCC1.
What is the InChIKey of 2-(cycloheptanecarbonyloxy)ethyl-(trifluoromethylsulfanyl)azanide?
The InChIKey is WYELOTRSYQXOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3NO2S/c12-11(13,14)18-15-7-8-17-10(16)9-5-3-1-2-4-6-9/h9H,1-8H2/q-1.
What are the key properties of 2-(cycloheptanecarbonyloxy)ethyl-(trifluoromethylsulfanyl)azanide?
2-(cycloheptanecarbonyloxy)ethyl-(trifluoromethylsulfanyl)azanide has a molecular weight of 284.32 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cycloheptanecarbonyloxy)ethyl-(trifluoromethylsulfanyl)azanide is sourced from PubChem (CID 162451101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).