trans-methyl (1S,2S)-1-cyano-2-phenylsulfanylcyclobutane-1-carboxylate

C13H13NO2S — CID 134919060

IUPACtrans-methyl (1S,2S)-1-cyano-2-phenylsulfanylcyclobutane-1-carboxylate
SMILESCOC(=O)[C@@]1(C#N)CC[C@@H]1Sc1ccccc1
InChIInChI=1S/C13H13NO2S/c1-16-12(15)13(9-14)8-7-11(13)17-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3/t11-,13+/m0/s1
InChIKeySHJVPRVNZIYLKX-WCQYABFASA-N
MW247.32 g/mol
LogP2.62
Rot. Bonds3

About trans-methyl (1S,2S)-1-cyano-2-phenylsulfanylcyclobutane-1-carboxylate

trans-methyl (1S,2S)-1-cyano-2-phenylsulfanylcyclobutane-1-carboxylate (PubChem CID 134919060) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is trans-methyl (1S,2S)-1-cyano-2-phenylsulfanylcyclobutane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2S)-1-cyano-2-phenylsulfanylcyclobutane-1-carboxylate
PubChem CID134919060
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Nametrans-methyl (1S,2S)-1-cyano-2-phenylsulfanylcyclobutane-1-carboxylate
SMILESCOC(=O)[C@@]1(C#N)CC[C@@H]1Sc1ccccc1
InChIInChI=1S/C13H13NO2S/c1-16-12(15)13(9-14)8-7-11(13)17-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3/t11-,13+/m0/s1
InChIKeySHJVPRVNZIYLKX-WCQYABFASA-N
XLogP2.62
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Diethyl (1-phenylthio-2-cyanoethyl)propandioic acid
CID 15320669
trans-dimethyl (2S,4R)-2-cyano-4-phenylsulfanylcyclobutane-1,1-dicarboxylate
CID 10063689
Methyl 3-methyl-3-phenylsulfanylcyclobutane-1-carboxylate
CID 12586518
Dimethyl 2-phenylsulfanylcyclobutane-1,1-dicarboxylate
CID 85697775
ethyl (E)-2-cyano-2-methyl-5-phenylsulfanylpent-4-enoate
CID 134900588
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
methyl (1S,2S,4S)-1,2-dicyano-4-phenylsulfanylcyclobutane-1-carboxylate
CID 134918841
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
Methyl 3-phenylsulfanylcarbonylbicyclo[1.1.1]pentane-1-carboxylate
CID 176433512

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2S)-1-cyano-2-phenylsulfanylcyclobutane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2S)-1-cyano-2-phenylsulfanylcyclobutane-1-carboxylate (CID 134919060) is trans-methyl (1S,2S)-1-cyano-2-phenylsulfanylcyclobutane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2S)-1-cyano-2-phenylsulfanylcyclobutane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2S)-1-cyano-2-phenylsulfanylcyclobutane-1-carboxylate is COC(=O)[C@@]1(C#N)CC[C@@H]1Sc1ccccc1.
What is the InChIKey of trans-methyl (1S,2S)-1-cyano-2-phenylsulfanylcyclobutane-1-carboxylate?
The InChIKey is SHJVPRVNZIYLKX-WCQYABFASA-N. The full InChI is InChI=1S/C13H13NO2S/c1-16-12(15)13(9-14)8-7-11(13)17-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3/t11-,13+/m0/s1.
What are the key properties of trans-methyl (1S,2S)-1-cyano-2-phenylsulfanylcyclobutane-1-carboxylate?
trans-methyl (1S,2S)-1-cyano-2-phenylsulfanylcyclobutane-1-carboxylate has a molecular weight of 247.32 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2S)-1-cyano-2-phenylsulfanylcyclobutane-1-carboxylate is sourced from PubChem (CID 134919060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).