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

C22H24O4S — CID 101376300

IUPACdimethyl 3-phenyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(CSc2ccccc2)C(c2ccccc2)C1
InChIInChI=1S/C22H24O4S/c1-25-20(23)22(21(24)26-2)13-17(15-27-18-11-7-4-8-12-18)19(14-22)16-9-5-3-6-10-16/h3-12,17,19H,13-15H2,1-2H3
InChIKeyWXJHBOQOVTWDQC-UHFFFAOYSA-N
MW384.50 g/mol
LogP4.30
Rot. Bonds6

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

dimethyl 3-phenyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate (PubChem CID 101376300) has the molecular formula C22H24O4S and a molecular weight of 384.50 g/mol. Its IUPAC name is dimethyl 3-phenyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-phenyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
PubChem CID101376300
Molecular FormulaC22H24O4S
Molecular Weight384.50 g/mol
Exact Mass384.14
IUPAC Namedimethyl 3-phenyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(CSc2ccccc2)C(c2ccccc2)C1
InChIInChI=1S/C22H24O4S/c1-25-20(23)22(21(24)26-2)13-17(15-27-18-11-7-4-8-12-18)19(14-22)16-9-5-3-6-10-16/h3-12,17,19H,13-15H2,1-2H3
InChIKeyWXJHBOQOVTWDQC-UHFFFAOYSA-N
XLogP4.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.30
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

methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate
CID 13014518
diethyl 4-phenylsulfanyl-2H-naphthalene-1,1-dicarboxylate
CID 71604631
Diethyl 2-phenyl-2-(3-phenylsulfanylprop-2-ynyl)propanedioate
CID 135072673
dimethyl (3aS,4S)-4,6-bis(benzenesulfonyl)-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 394475
Dimethyl 3-(4-fluorophenyl)-4-(4-(methylsulfonyl)phenyl)cyclopent-3-ene-1,1-dicarboxylate
CID 10342760
Dimethyl 2-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate
CID 22907685
Dimethyl 2-[[4-(trifluoromethyl)phenyl]sulfanyl-(2,3,6-trifluorophenyl)methyl]propanedioate
CID 58445324
Dimethyl 2-[(3,5-difluorophenyl)sulfanyl-(2,3,6-trifluorophenyl)methyl]propanedioate
CID 58445370
Dimethyl 3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopentane-1,1-dicarboxylate
CID 67806187
Dimethyl 2-[2-(4-fluorophenyl)sulfonyl-1-phenylethyl]propanedioate
CID 69979339
Methyl 4-(4-fluorophenyl)sulfanyl-3-phenylbutanoate
CID 69980191
methyl (2S)-2-benzyl-3-(4-fluorophenyl)sulfanylpropanoate
CID 70865604

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-phenyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-phenyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate (CID 101376300) is dimethyl 3-phenyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-phenyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-phenyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC(CSc2ccccc2)C(c2ccccc2)C1.
What is the InChIKey of dimethyl 3-phenyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate?
The InChIKey is WXJHBOQOVTWDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O4S/c1-25-20(23)22(21(24)26-2)13-17(15-27-18-11-7-4-8-12-18)19(14-22)16-9-5-3-6-10-16/h3-12,17,19H,13-15H2,1-2H3.
What are the key properties of dimethyl 3-phenyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate?
dimethyl 3-phenyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate has a molecular weight of 384.50 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-phenyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 101376300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).