[[[(2S)-2-[(4-cyano-3-fluorophenoxy)methyl]cyclohexyl]amino]-ethyl-oxo-λ6-sulfanylidene]oxidanium

C16H22FN2O3S+ — CID 144526694

IUPAC[[[(2S)-2-[(4-cyano-3-fluorophenoxy)methyl]cyclohexyl]amino]-ethyl-oxo-λ6-sulfanylidene]oxidanium
SMILES[H][O+]=S(=O)(CC)NC1CCCC[C@@H]1COc1ccc(C#N)c(F)c1
InChIInChI=1S/C16H21FN2O3S/c1-2-23(20,21)19-16-6-4-3-5-13(16)11-22-14-8-7-12(10-18)15(17)9-14/h7-9,13,16H,2-6,11H2,1H3,(H,19,20,21)/p+1/t13-,16?/m1/s1
InChIKeyOXTLQRRRGMFSLC-JBZHPUCOSA-O
MW341.43 g/mol
LogP2.73
Rot. Bonds6

About [[[(2S)-2-[(4-cyano-3-fluorophenoxy)methyl]cyclohexyl]amino]-ethyl-oxo-λ6-sulfanylidene]oxidanium

[[[(2S)-2-[(4-cyano-3-fluorophenoxy)methyl]cyclohexyl]amino]-ethyl-oxo-λ6-sulfanylidene]oxidanium (PubChem CID 144526694) has the molecular formula C16H22FN2O3S+ and a molecular weight of 341.43 g/mol. Its IUPAC name is [[[(2S)-2-[(4-cyano-3-fluorophenoxy)methyl]cyclohexyl]amino]-ethyl-oxo-λ6-sulfanylidene]oxidanium.

Molecular Properties

Compound Name[[[(2S)-2-[(4-cyano-3-fluorophenoxy)methyl]cyclohexyl]amino]-ethyl-oxo-λ6-sulfanylidene]oxidanium
PubChem CID144526694
Molecular FormulaC16H22FN2O3S+
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Name[[[(2S)-2-[(4-cyano-3-fluorophenoxy)methyl]cyclohexyl]amino]-ethyl-oxo-λ6-sulfanylidene]oxidanium
SMILES[H][O+]=S(=O)(CC)NC1CCCC[C@@H]1COc1ccc(C#N)c(F)c1
InChIInChI=1S/C16H21FN2O3S/c1-2-23(20,21)19-16-6-4-3-5-13(16)11-22-14-8-7-12(10-18)15(17)9-14/h7-9,13,16H,2-6,11H2,1H3,(H,19,20,21)/p+1/t13-,16?/m1/s1
InChIKeyOXTLQRRRGMFSLC-JBZHPUCOSA-O
XLogP2.73
TPSA83.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [[[(2S)-2-[(4-cyano-3-fluorophenoxy)methyl]cyclohexyl]amino]-ethyl-oxo-λ6-sulfanylidene]oxidanium 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 [[[(2S)-2-[(4-cyano-3-fluorophenoxy)methyl]cyclohexyl]amino]-ethyl-oxo-λ6-sulfanylidene]oxidanium?
The IUPAC name of [[[(2S)-2-[(4-cyano-3-fluorophenoxy)methyl]cyclohexyl]amino]-ethyl-oxo-λ6-sulfanylidene]oxidanium (CID 144526694) is [[[(2S)-2-[(4-cyano-3-fluorophenoxy)methyl]cyclohexyl]amino]-ethyl-oxo-λ6-sulfanylidene]oxidanium.
What is the SMILES notation for [[[(2S)-2-[(4-cyano-3-fluorophenoxy)methyl]cyclohexyl]amino]-ethyl-oxo-λ6-sulfanylidene]oxidanium?
The canonical SMILES for [[[(2S)-2-[(4-cyano-3-fluorophenoxy)methyl]cyclohexyl]amino]-ethyl-oxo-λ6-sulfanylidene]oxidanium is [H][O+]=S(=O)(CC)NC1CCCC[C@@H]1COc1ccc(C#N)c(F)c1.
What is the InChIKey of [[[(2S)-2-[(4-cyano-3-fluorophenoxy)methyl]cyclohexyl]amino]-ethyl-oxo-λ6-sulfanylidene]oxidanium?
The InChIKey is OXTLQRRRGMFSLC-JBZHPUCOSA-O. The full InChI is InChI=1S/C16H21FN2O3S/c1-2-23(20,21)19-16-6-4-3-5-13(16)11-22-14-8-7-12(10-18)15(17)9-14/h7-9,13,16H,2-6,11H2,1H3,(H,19,20,21)/p+1/t13-,16?/m1/s1.
What are the key properties of [[[(2S)-2-[(4-cyano-3-fluorophenoxy)methyl]cyclohexyl]amino]-ethyl-oxo-λ6-sulfanylidene]oxidanium?
[[[(2S)-2-[(4-cyano-3-fluorophenoxy)methyl]cyclohexyl]amino]-ethyl-oxo-λ6-sulfanylidene]oxidanium has a molecular weight of 341.43 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(2S)-2-[(4-cyano-3-fluorophenoxy)methyl]cyclohexyl]amino]-ethyl-oxo-λ6-sulfanylidene]oxidanium is sourced from PubChem (CID 144526694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).