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

C18H24O4S — CID 102072641

IUPACdimethyl 3,3-dimethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(CSc2ccccc2)C(C)(C)C1
InChIInChI=1S/C18H24O4S/c1-17(2)12-18(15(19)21-3,16(20)22-4)10-13(17)11-23-14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3
InChIKeyCNYNLWRCPUSXLM-UHFFFAOYSA-N
MW336.45 g/mol
LogP3.55
Rot. Bonds5

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

dimethyl 3,3-dimethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate (PubChem CID 102072641) has the molecular formula C18H24O4S and a molecular weight of 336.45 g/mol. Its IUPAC name is dimethyl 3,3-dimethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,3-dimethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
PubChem CID102072641
Molecular FormulaC18H24O4S
Molecular Weight336.45 g/mol
Exact Mass336.14
IUPAC Namedimethyl 3,3-dimethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(CSc2ccccc2)C(C)(C)C1
InChIInChI=1S/C18H24O4S/c1-17(2)12-18(15(19)21-3,16(20)22-4)10-13(17)11-23-14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3
InChIKeyCNYNLWRCPUSXLM-UHFFFAOYSA-N
XLogP3.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 53.55
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
methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate
CID 13014518
Ethyl(5r/s,6r/s)-6-{[(4 fluorophenyl)sulfanyl]methyl}spiro[2.4]-heptane-5-carboxylate
CID 69319826
diethyl (4E)-3-methylidene-4-[[(R)-(4-methylphenyl)sulfinyl]methylidene]cyclopentane-1,1-dicarboxylate
CID 10926913
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
Methyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate
CID 72751296
Methyl 2-oxo-1-(1-phenylsulfanylethyl)cyclopentane-1-carboxylate
CID 85401784
Dimethyl 2-phenylsulfanylcyclobutane-1,1-dicarboxylate
CID 85697775
Dimethyl 3-cyano-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 101376302
methyl (2R)-2-[(1S)-3-methyl-2-(phenylsulfanylmethyl)cyclopent-2-en-1-yl]propanoate
CID 134866212

Frequently Asked Questions

What is the IUPAC name of dimethyl 3,3-dimethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl 3,3-dimethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate (CID 102072641) is dimethyl 3,3-dimethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3,3-dimethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3,3-dimethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC(CSc2ccccc2)C(C)(C)C1.
What is the InChIKey of dimethyl 3,3-dimethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate?
The InChIKey is CNYNLWRCPUSXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4S/c1-17(2)12-18(15(19)21-3,16(20)22-4)10-13(17)11-23-14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3.
What are the key properties of dimethyl 3,3-dimethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate?
dimethyl 3,3-dimethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate has a molecular weight of 336.45 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,3-dimethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 102072641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).