dimethyl 3-cyano-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate

C17H19NO4S — CID 101376302

IUPACdimethyl 3-cyano-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(C#N)C(CSc2ccccc2)C1
InChIInChI=1S/C17H19NO4S/c1-21-15(19)17(16(20)22-2)8-12(10-18)13(9-17)11-23-14-6-4-3-5-7-14/h3-7,12-13H,8-9,11H2,1-2H3
InChIKeyVTZLAEIVCUMBDN-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.66
Rot. Bonds5

About dimethyl 3-cyano-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate

dimethyl 3-cyano-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate (PubChem CID 101376302) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is dimethyl 3-cyano-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-cyano-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
PubChem CID101376302
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Namedimethyl 3-cyano-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(C#N)C(CSc2ccccc2)C1
InChIInChI=1S/C17H19NO4S/c1-21-15(19)17(16(20)22-2)8-12(10-18)13(9-17)11-23-14-6-4-3-5-7-14/h3-7,12-13H,8-9,11H2,1-2H3
InChIKeyVTZLAEIVCUMBDN-UHFFFAOYSA-N
XLogP2.66
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.66
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 3-phenyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 101376300
dimethyl (3aR,4S)-6-(benzenesulfonyl)-4-cyano-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 394472
dimethyl (3aR,4R)-6-(benzenesulfonyl)-4-cyano-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 394474
trans-dimethyl (2S,4R)-2-cyano-4-phenylsulfanylcyclobutane-1,1-dicarboxylate
CID 10063689
Diethyl 3-cyano-3-(4-methylphenyl)sulfinylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 91273585
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
dimethyl (3aS,6aR)-3-(phenylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1,1-dicarboxylate
CID 134980596

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-cyano-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-cyano-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate (CID 101376302) is dimethyl 3-cyano-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-cyano-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-cyano-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC(C#N)C(CSc2ccccc2)C1.
What is the InChIKey of dimethyl 3-cyano-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate?
The InChIKey is VTZLAEIVCUMBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-21-15(19)17(16(20)22-2)8-12(10-18)13(9-17)11-23-14-6-4-3-5-7-14/h3-7,12-13H,8-9,11H2,1-2H3.
What are the key properties of dimethyl 3-cyano-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate?
dimethyl 3-cyano-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate has a molecular weight of 333.41 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-cyano-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 101376302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).