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

C14H12N2O2S — CID 134918554

IUPACmethyl (1S,2S,4R)-1,2-dicyano-4-phenylsulfanylcyclobutane-1-carboxylate
SMILESCOC(=O)[C@@]1(C#N)[C@@H](C#N)C[C@H]1Sc1ccccc1
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-QKCSRTOESA-N
MW272.33 g/mol
LogP2.37
Rot. Bonds3

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

methyl (1S,2S,4R)-1,2-dicyano-4-phenylsulfanylcyclobutane-1-carboxylate (PubChem CID 134918554) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is methyl (1S,2S,4R)-1,2-dicyano-4-phenylsulfanylcyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4R)-1,2-dicyano-4-phenylsulfanylcyclobutane-1-carboxylate
PubChem CID134918554
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Namemethyl (1S,2S,4R)-1,2-dicyano-4-phenylsulfanylcyclobutane-1-carboxylate
SMILESCOC(=O)[C@@]1(C#N)[C@@H](C#N)C[C@H]1Sc1ccccc1
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-QKCSRTOESA-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,4R)-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

methyl (1S,2R,6S)-2-(4-bromophenyl)-1-cyano-4-oxo-6-phenylcyclohexane-1-carboxylate
CID 24795943
methyl (1R,5S)-7-phenylsulfanylbicyclo[3.3.1]nonane-3-carboxylate
CID 154716871
methyl (1S,4S,6R)-1-anilino-3-bromo-6-cyano-4-hydroxycyclohex-2-ene-1-carboxylate
CID 101333159
cis-dimethyl (2S,4S)-2-cyano-4-(4-methoxyphenyl)cyclobutane-1,1-dicarboxylate
CID 10357603
methyl (1R,2R,6R)-1-cyano-3-formyl-2,6-dimethylcyclohex-3-ene-1-carboxylate
CID 102512025
methyl (1S,6R)-1-cyano-6-phenylcyclohex-3-ene-1-carboxylate
CID 11207214
methyl (3R,4S,5S)-4-chloro-3-methyl-5-phenylsulfanyl-3,4-dihydropyrazole-5-carboxylate
CID 135041170
methyl 2,2-dicyano-3-phenylcyclobutane-1-carboxylate
CID 85085864
methyl 3-phenylsulfanyl-1-(propylamino)cyclopentane-1-carboxylate
CID 79653522
2-[(2S,4S,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]acetic acid
CID 100971404
methyl (3aS,4S,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate
CID 14630144
trimethyl 12-cyano-10-hydroxytricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraene-9,11,12-tricarboxylate
CID 71676552

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,4R)-1,2-dicyano-4-phenylsulfanylcyclobutane-1-carboxylate?
The IUPAC name of methyl (1S,2S,4R)-1,2-dicyano-4-phenylsulfanylcyclobutane-1-carboxylate (CID 134918554) is methyl (1S,2S,4R)-1,2-dicyano-4-phenylsulfanylcyclobutane-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,4R)-1,2-dicyano-4-phenylsulfanylcyclobutane-1-carboxylate?
The canonical SMILES for methyl (1S,2S,4R)-1,2-dicyano-4-phenylsulfanylcyclobutane-1-carboxylate is COC(=O)[C@@]1(C#N)[C@@H](C#N)C[C@H]1Sc1ccccc1.
What is the InChIKey of methyl (1S,2S,4R)-1,2-dicyano-4-phenylsulfanylcyclobutane-1-carboxylate?
The InChIKey is PMCRLILBWCRFRU-QKCSRTOESA-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,4R)-1,2-dicyano-4-phenylsulfanylcyclobutane-1-carboxylate?
methyl (1S,2S,4R)-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,4R)-1,2-dicyano-4-phenylsulfanylcyclobutane-1-carboxylate is sourced from PubChem (CID 134918554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).