diethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate

C20H28O4S — CID 101376303

IUPACdiethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(CC)C(CSc2ccccc2)C1
InChIInChI=1S/C20H28O4S/c1-4-15-12-20(18(21)23-5-2,19(22)24-6-3)13-16(15)14-25-17-10-8-7-9-11-17/h7-11,15-16H,4-6,12-14H2,1-3H3
InChIKeyDEGXYBXRTJNXJP-UHFFFAOYSA-N
MW364.51 g/mol
LogP4.33
Rot. Bonds8

About diethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate

diethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate (PubChem CID 101376303) has the molecular formula C20H28O4S and a molecular weight of 364.51 g/mol. Its IUPAC name is diethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
PubChem CID101376303
Molecular FormulaC20H28O4S
Molecular Weight364.51 g/mol
Exact Mass364.17
IUPAC Namediethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(CC)C(CSc2ccccc2)C1
InChIInChI=1S/C20H28O4S/c1-4-15-12-20(18(21)23-5-2,19(22)24-6-3)13-16(15)14-25-17-10-8-7-9-11-17/h7-11,15-16H,4-6,12-14H2,1-3H3
InChIKeyDEGXYBXRTJNXJP-UHFFFAOYSA-N
XLogP4.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 3-(2,2-difluoro-2-(phenylsulfonyl)ethyl)-4-methylcyclopentane-1,1-dicarboxylate
CID 163297761
Dimethyl 3-phenyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 101376300
Diethyl 2-{[(3-methoxy-3-oxopropyl)sulfanyl](phenyl)methyl}malonate
CID 129839748
Diethyl 2-{[(3-methoxy-3-oxopropyl)sulfanyl](4-methylphenyl)methyl}malonate
CID 129840000
methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate
CID 13014518
dimethyl (3aS,4S)-4,6-bis(benzenesulfonyl)-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 394475
[4-Ethoxy-3-ethoxycarbonyl-2-(4-fluorophenyl)-2-methyl-4-oxobutyl]-dimethylsulfanium
CID 59692395
Diethyl 2-[1-(4-fluorophenyl)-1-methyl-2-methylsulfanyl-ethyl]malonate
CID 59692402
Ethyl(5r/s,6r/s)-6-{[(4 fluorophenyl)sulfanyl]methyl}spiro[2.4]-heptane-5-carboxylate
CID 69319826
methyl (2R)-2-[(1S)-3-acetyloxy-3-methyl-2-(phenylsulfanylmethyl)cyclopentyl]propanoate
CID 11772492
dimethyl 2-[(2S,3S)-3-methylsulfanyl-2-phenylbutan-2-yl]propanedioate
CID 52951837
Ethyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate
CID 53388094

Frequently Asked Questions

What is the IUPAC name of diethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate (CID 101376303) is diethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(CC)C(CSc2ccccc2)C1.
What is the InChIKey of diethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate?
The InChIKey is DEGXYBXRTJNXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4S/c1-4-15-12-20(18(21)23-5-2,19(22)24-6-3)13-16(15)14-25-17-10-8-7-9-11-17/h7-11,15-16H,4-6,12-14H2,1-3H3.
What are the key properties of diethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate?
diethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate has a molecular weight of 364.51 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 101376303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).