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

C22H24O4S2 — CID 101376299

IUPACdimethyl 3-phenylsulfanyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(CSc2ccccc2)C(Sc2ccccc2)C1
InChIInChI=1S/C22H24O4S2/c1-25-20(23)22(21(24)26-2)13-16(15-27-17-9-5-3-6-10-17)19(14-22)28-18-11-7-4-8-12-18/h3-12,16,19H,13-15H2,1-2H3
InChIKeyCRVMOZHVKARLRN-UHFFFAOYSA-N
MW416.56 g/mol
LogP4.68
Rot. Bonds7

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

dimethyl 3-phenylsulfanyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate (PubChem CID 101376299) has the molecular formula C22H24O4S2 and a molecular weight of 416.56 g/mol. Its IUPAC name is dimethyl 3-phenylsulfanyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-phenylsulfanyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
PubChem CID101376299
Molecular FormulaC22H24O4S2
Molecular Weight416.56 g/mol
Exact Mass416.11
IUPAC Namedimethyl 3-phenylsulfanyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(CSc2ccccc2)C(Sc2ccccc2)C1
InChIInChI=1S/C22H24O4S2/c1-25-20(23)22(21(24)26-2)13-16(15-27-17-9-5-3-6-10-17)19(14-22)28-18-11-7-4-8-12-18/h3-12,16,19H,13-15H2,1-2H3
InChIKeyCRVMOZHVKARLRN-UHFFFAOYSA-N
XLogP4.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.68
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

bis(2,2,2-trifluoroethyl) (4S)-3,3-bis(benzenesulfonyl)-4-ethenylcyclopentane-1,1-dicarboxylate
CID 135061503
Dimethyl 3-phenyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 101376300
dimethyl (3aS,4S)-4,6-bis(benzenesulfonyl)-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 394475
Dimethyl 3-cyano-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 101376302
diethyl 2-[(Z)-2,3-bis(phenylsulfanyl)prop-2-enyl]-2-prop-2-enylpropanedioate
CID 134899698
Dimethyl 4-methylidene-2-phenyl-3-phenylsulfanylcyclopentane-1,1-dicarboxylate
CID 134904772
trans-trimethyl (2S,4R)-4-phenylsulfanylcyclobutane-1,1,2-tricarboxylate
CID 134918556
cis-trimethyl (2S,4S)-4-phenylsulfanylcyclobutane-1,1,2-tricarboxylate
CID 134918557
Dimethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 135010749
cis-dimethyl (2R,3S)-2-pentyl-3-(phenylsulfanylmethyl)-4-propylcyclopentane-1,1-dicarboxylate
CID 135010750
Dimethyl 2-butyl-2-(3-phenylsulfanylprop-2-enyl)propanedioate
CID 135010909
dimethyl (4S)-3,3-bis(benzenesulfonyl)-4-ethenylcyclopentane-1,1-dicarboxylate
CID 135061513

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-phenylsulfanyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-phenylsulfanyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate (CID 101376299) is dimethyl 3-phenylsulfanyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-phenylsulfanyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-phenylsulfanyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC(CSc2ccccc2)C(Sc2ccccc2)C1.
What is the InChIKey of dimethyl 3-phenylsulfanyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate?
The InChIKey is CRVMOZHVKARLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O4S2/c1-25-20(23)22(21(24)26-2)13-16(15-27-17-9-5-3-6-10-17)19(14-22)28-18-11-7-4-8-12-18/h3-12,16,19H,13-15H2,1-2H3.
What are the key properties of dimethyl 3-phenylsulfanyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate?
dimethyl 3-phenylsulfanyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate has a molecular weight of 416.56 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-phenylsulfanyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 101376299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).