dimethyl (1S,2S,4S)-1-cyano-4-phenylsulfanylcyclobutane-1,2-dicarboxylate

C15H15NO4S — CID 134918843

IUPACdimethyl (1S,2S,4S)-1-cyano-4-phenylsulfanylcyclobutane-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@H](Sc2ccccc2)[C@@]1(C#N)C(=O)OC
InChIInChI=1S/C15H15NO4S/c1-19-13(17)11-8-12(15(11,9-16)14(18)20-2)21-10-6-4-3-5-7-10/h3-7,11-12H,8H2,1-2H3/t11-,12+,15+/m1/s1
InChIKeyWILIBJXOKBGDQR-XUJVJEKNSA-N
MW305.36 g/mol
LogP2.02
Rot. Bonds4

About dimethyl (1S,2S,4S)-1-cyano-4-phenylsulfanylcyclobutane-1,2-dicarboxylate

dimethyl (1S,2S,4S)-1-cyano-4-phenylsulfanylcyclobutane-1,2-dicarboxylate (PubChem CID 134918843) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is dimethyl (1S,2S,4S)-1-cyano-4-phenylsulfanylcyclobutane-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,4S)-1-cyano-4-phenylsulfanylcyclobutane-1,2-dicarboxylate
PubChem CID134918843
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Namedimethyl (1S,2S,4S)-1-cyano-4-phenylsulfanylcyclobutane-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@H](Sc2ccccc2)[C@@]1(C#N)C(=O)OC
InChIInChI=1S/C15H15NO4S/c1-19-13(17)11-8-12(15(11,9-16)14(18)20-2)21-10-6-4-3-5-7-10/h3-7,11-12H,8H2,1-2H3/t11-,12+,15+/m1/s1
InChIKeyWILIBJXOKBGDQR-XUJVJEKNSA-N
XLogP2.02
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
trans-trimethyl (2S,4R)-4-phenylsulfanylcyclobutane-1,1,2-tricarboxylate
CID 134918556
cis-trimethyl (2S,4S)-4-phenylsulfanylcyclobutane-1,1,2-tricarboxylate
CID 134918557
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
cis-methyl (1S,2R)-1-cyano-2-phenylsulfanylcyclobutane-1-carboxylate
CID 134919059
trans-methyl (1S,2S)-1-cyano-2-phenylsulfanylcyclobutane-1-carboxylate
CID 134919060
Dimethyl 3-(phenylthio)cyclobutane-1,2-dicarboxylate
CID 19794294
Dimethyl 2,2-dicyano-3-phenylsulfanylcyclobutane-1,1-dicarboxylate
CID 9996727

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,4S)-1-cyano-4-phenylsulfanylcyclobutane-1,2-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,4S)-1-cyano-4-phenylsulfanylcyclobutane-1,2-dicarboxylate (CID 134918843) is dimethyl (1S,2S,4S)-1-cyano-4-phenylsulfanylcyclobutane-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,4S)-1-cyano-4-phenylsulfanylcyclobutane-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,4S)-1-cyano-4-phenylsulfanylcyclobutane-1,2-dicarboxylate is COC(=O)[C@H]1C[C@H](Sc2ccccc2)[C@@]1(C#N)C(=O)OC.
What is the InChIKey of dimethyl (1S,2S,4S)-1-cyano-4-phenylsulfanylcyclobutane-1,2-dicarboxylate?
The InChIKey is WILIBJXOKBGDQR-XUJVJEKNSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-19-13(17)11-8-12(15(11,9-16)14(18)20-2)21-10-6-4-3-5-7-10/h3-7,11-12H,8H2,1-2H3/t11-,12+,15+/m1/s1.
What are the key properties of dimethyl (1S,2S,4S)-1-cyano-4-phenylsulfanylcyclobutane-1,2-dicarboxylate?
dimethyl (1S,2S,4S)-1-cyano-4-phenylsulfanylcyclobutane-1,2-dicarboxylate has a molecular weight of 305.36 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,4S)-1-cyano-4-phenylsulfanylcyclobutane-1,2-dicarboxylate is sourced from PubChem (CID 134918843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).