methyl (1S,2S,4S)-1,2-dicyano-4-phenylsulfanylcyclobutane-1-carboxylate

C14H12N2O2S — CID 134918841

IUPACmethyl (1S,2S,4S)-1,2-dicyano-4-phenylsulfanylcyclobutane-1-carboxylate
SMILESCOC(=O)[C@]1(C#N)[C@@H](Sc2ccccc2)C[C@@H]1C#N
InChIInChI=1S/C14H12N2O2S/c1-18-13(17)14(9-16)10(8-15)7-12(14)19-11-5-3-2-4-6-11/h2-6,10,12H,7H2,1H3/t10-,12+,14+/m1/s1
InChIKeyPMCRLILBWCRFRU-OSMZGAPFSA-N
MW272.33 g/mol
LogP2.37
Rot. Bonds3

About methyl (1S,2S,4S)-1,2-dicyano-4-phenylsulfanylcyclobutane-1-carboxylate

methyl (1S,2S,4S)-1,2-dicyano-4-phenylsulfanylcyclobutane-1-carboxylate (PubChem CID 134918841) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is methyl (1S,2S,4S)-1,2-dicyano-4-phenylsulfanylcyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4S)-1,2-dicyano-4-phenylsulfanylcyclobutane-1-carboxylate
PubChem CID134918841
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Namemethyl (1S,2S,4S)-1,2-dicyano-4-phenylsulfanylcyclobutane-1-carboxylate
SMILESCOC(=O)[C@]1(C#N)[C@@H](Sc2ccccc2)C[C@@H]1C#N
InChIInChI=1S/C14H12N2O2S/c1-18-13(17)14(9-16)10(8-15)7-12(14)19-11-5-3-2-4-6-11/h2-6,10,12H,7H2,1H3/t10-,12+,14+/m1/s1
InChIKeyPMCRLILBWCRFRU-OSMZGAPFSA-N
XLogP2.37
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1S,2S,4S)-1,2-dicyano-4-phenylsulfanylcyclobutane-1-carboxylate 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

trans-dimethyl (2S,4R)-2-cyano-4-phenylsulfanylcyclobutane-1,1-dicarboxylate
CID 10063689
Dimethyl 3-cyano-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 101376302
methyl (1S,2S,4R)-1,2-dicyano-4-phenylsulfanylcyclobutane-1-carboxylate
CID 134918554
cis-dimethyl (2S,4S)-2-cyano-4-phenylsulfanylcyclobutane-1,1-dicarboxylate
CID 134918639
dimethyl (1S,2S,4R)-1-cyano-4-phenylsulfanylcyclobutane-1,2-dicarboxylate
CID 134918842
dimethyl (1S,2S,4S)-1-cyano-4-phenylsulfanylcyclobutane-1,2-dicarboxylate
CID 134918843
cis-methyl (1S,2R)-1-cyano-2-phenylsulfanylcyclobutane-1-carboxylate
CID 134919059
trans-methyl (1S,2S)-1-cyano-2-phenylsulfanylcyclobutane-1-carboxylate
CID 134919060
cis-methyl (1R,3S)-3-(2-cyano-2-phenylsulfanylethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 140206686
trans-methyl (1R,2R)-2-[[tert-butyl(diphenyl)-lambda4-sulfanyl]methyl]-1-methylcyclobutane-1-carboxylate
CID 166674255
methyl (2R)-2-(2-phenylsulfanylethyl)-2-propan-2-ylcyclopropane-1-carboxylate
CID 167093066
Methyl 2-(2-phenylsulfanylethyl)-2-propan-2-ylcyclopropane-1-carboxylate
CID 167093236

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,4S)-1,2-dicyano-4-phenylsulfanylcyclobutane-1-carboxylate?
The IUPAC name of methyl (1S,2S,4S)-1,2-dicyano-4-phenylsulfanylcyclobutane-1-carboxylate (CID 134918841) is methyl (1S,2S,4S)-1,2-dicyano-4-phenylsulfanylcyclobutane-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,4S)-1,2-dicyano-4-phenylsulfanylcyclobutane-1-carboxylate?
The canonical SMILES for methyl (1S,2S,4S)-1,2-dicyano-4-phenylsulfanylcyclobutane-1-carboxylate is COC(=O)[C@]1(C#N)[C@@H](Sc2ccccc2)C[C@@H]1C#N.
What is the InChIKey of methyl (1S,2S,4S)-1,2-dicyano-4-phenylsulfanylcyclobutane-1-carboxylate?
The InChIKey is PMCRLILBWCRFRU-OSMZGAPFSA-N. The full InChI is InChI=1S/C14H12N2O2S/c1-18-13(17)14(9-16)10(8-15)7-12(14)19-11-5-3-2-4-6-11/h2-6,10,12H,7H2,1H3/t10-,12+,14+/m1/s1.
What are the key properties of methyl (1S,2S,4S)-1,2-dicyano-4-phenylsulfanylcyclobutane-1-carboxylate?
methyl (1S,2S,4S)-1,2-dicyano-4-phenylsulfanylcyclobutane-1-carboxylate has a molecular weight of 272.33 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,4S)-1,2-dicyano-4-phenylsulfanylcyclobutane-1-carboxylate is sourced from PubChem (CID 134918841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).