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

C15H15NO4S — CID 10063689

IUPACtrans-dimethyl (2S,4R)-2-cyano-4-phenylsulfanylcyclobutane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H](C#N)C[C@H]1Sc1ccccc1
InChIInChI=1S/C15H15NO4S/c1-19-13(17)15(14(18)20-2)10(9-16)8-12(15)21-11-6-4-3-5-7-11/h3-7,10,12H,8H2,1-2H3/t10-,12-/m1/s1
InChIKeyTYLSKDQNKLTSNA-ZYHUDNBSSA-N
MW305.36 g/mol
LogP2.02
Rot. Bonds4

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

trans-dimethyl (2S,4R)-2-cyano-4-phenylsulfanylcyclobutane-1,1-dicarboxylate (PubChem CID 10063689) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is trans-dimethyl (2S,4R)-2-cyano-4-phenylsulfanylcyclobutane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-dimethyl (2S,4R)-2-cyano-4-phenylsulfanylcyclobutane-1,1-dicarboxylate
PubChem CID10063689
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Nametrans-dimethyl (2S,4R)-2-cyano-4-phenylsulfanylcyclobutane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H](C#N)C[C@H]1Sc1ccccc1
InChIInChI=1S/C15H15NO4S/c1-19-13(17)15(14(18)20-2)10(9-16)8-12(15)21-11-6-4-3-5-7-11/h3-7,10,12H,8H2,1-2H3/t10-,12-/m1/s1
InChIKeyTYLSKDQNKLTSNA-ZYHUDNBSSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Diethyl (1-phenylthio-2-cyanoethyl)propandioic acid
CID 15320669
Dimethyl 2-phenylsulfanylcyclobutane-1,1-dicarboxylate
CID 85697775
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
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

Frequently Asked Questions

What is the IUPAC name of trans-dimethyl (2S,4R)-2-cyano-4-phenylsulfanylcyclobutane-1,1-dicarboxylate?
The IUPAC name of trans-dimethyl (2S,4R)-2-cyano-4-phenylsulfanylcyclobutane-1,1-dicarboxylate (CID 10063689) is trans-dimethyl (2S,4R)-2-cyano-4-phenylsulfanylcyclobutane-1,1-dicarboxylate.
What is the SMILES notation for trans-dimethyl (2S,4R)-2-cyano-4-phenylsulfanylcyclobutane-1,1-dicarboxylate?
The canonical SMILES for trans-dimethyl (2S,4R)-2-cyano-4-phenylsulfanylcyclobutane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)[C@@H](C#N)C[C@H]1Sc1ccccc1.
What is the InChIKey of trans-dimethyl (2S,4R)-2-cyano-4-phenylsulfanylcyclobutane-1,1-dicarboxylate?
The InChIKey is TYLSKDQNKLTSNA-ZYHUDNBSSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-19-13(17)15(14(18)20-2)10(9-16)8-12(15)21-11-6-4-3-5-7-11/h3-7,10,12H,8H2,1-2H3/t10-,12-/m1/s1.
What are the key properties of trans-dimethyl (2S,4R)-2-cyano-4-phenylsulfanylcyclobutane-1,1-dicarboxylate?
trans-dimethyl (2S,4R)-2-cyano-4-phenylsulfanylcyclobutane-1,1-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 trans-dimethyl (2S,4R)-2-cyano-4-phenylsulfanylcyclobutane-1,1-dicarboxylate is sourced from PubChem (CID 10063689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).