cis-dimethyl (3S,4R)-3-[(4-methylphenyl)sulfanylmethyl]-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate

C25H30O6S2 — CID 10028548

IUPACcis-dimethyl (3S,4R)-3-[(4-methylphenyl)sulfanylmethyl]-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H](CSc2ccc(C)cc2)[C@H](CS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C25H30O6S2/c1-17-5-9-21(10-6-17)32-15-19-13-25(23(26)30-3,24(27)31-4)14-20(19)16-33(28,29)22-11-7-18(2)8-12-22/h5-12,19-20H,13-16H2,1-4H3/t19-,20+/m1/s1
InChIKeyIFLDYNKNJYLRFA-UXHICEINSA-N
MW490.64 g/mol
LogP4.23
Rot. Bonds8

About cis-dimethyl (3S,4R)-3-[(4-methylphenyl)sulfanylmethyl]-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate

cis-dimethyl (3S,4R)-3-[(4-methylphenyl)sulfanylmethyl]-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate (PubChem CID 10028548) has the molecular formula C25H30O6S2 and a molecular weight of 490.64 g/mol. Its IUPAC name is cis-dimethyl (3S,4R)-3-[(4-methylphenyl)sulfanylmethyl]-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namecis-dimethyl (3S,4R)-3-[(4-methylphenyl)sulfanylmethyl]-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate
PubChem CID10028548
Molecular FormulaC25H30O6S2
Molecular Weight490.64 g/mol
Exact Mass490.15
IUPAC Namecis-dimethyl (3S,4R)-3-[(4-methylphenyl)sulfanylmethyl]-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H](CSc2ccc(C)cc2)[C@H](CS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C25H30O6S2/c1-17-5-9-21(10-6-17)32-15-19-13-25(23(26)30-3,24(27)31-4)14-20(19)16-33(28,29)22-11-7-18(2)8-12-22/h5-12,19-20H,13-16H2,1-4H3/t19-,20+/m1/s1
InChIKeyIFLDYNKNJYLRFA-UXHICEINSA-N
XLogP4.23
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl 3-phenyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 101376300
Methyl 5-(4-methylphenyl)sulfonyl-5-methylsulfanyl-2-oxocyclohexane-1-carboxylate
CID 13554634
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 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1,1-dicarboxylate
CID 10648479
Dimethyl 2-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate
CID 22907685
Dimethyl 3-[2-(4-fluorophenyl)-4-methylsulfonylphenyl]cyclopent-3-ene-1,1-dicarboxylate
CID 23203748
cis-methyl (1R,3S)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate
CID 58344114
trans-methyl (1S,3S)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate
CID 58344147
cis-methyl (1S,3R)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate
CID 58344210
trans-methyl (1R,3R)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate
CID 58344279
Dimethyl 3-[3-(4-fluorophenyl)-4-methylsulfonylphenyl]cyclopent-3-ene-1,1-dicarboxylate
CID 67705733

Frequently Asked Questions

What is the IUPAC name of cis-dimethyl (3S,4R)-3-[(4-methylphenyl)sulfanylmethyl]-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate?
The IUPAC name of cis-dimethyl (3S,4R)-3-[(4-methylphenyl)sulfanylmethyl]-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate (CID 10028548) is cis-dimethyl (3S,4R)-3-[(4-methylphenyl)sulfanylmethyl]-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for cis-dimethyl (3S,4R)-3-[(4-methylphenyl)sulfanylmethyl]-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate?
The canonical SMILES for cis-dimethyl (3S,4R)-3-[(4-methylphenyl)sulfanylmethyl]-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@H](CSc2ccc(C)cc2)[C@H](CS(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of cis-dimethyl (3S,4R)-3-[(4-methylphenyl)sulfanylmethyl]-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate?
The InChIKey is IFLDYNKNJYLRFA-UXHICEINSA-N. The full InChI is InChI=1S/C25H30O6S2/c1-17-5-9-21(10-6-17)32-15-19-13-25(23(26)30-3,24(27)31-4)14-20(19)16-33(28,29)22-11-7-18(2)8-12-22/h5-12,19-20H,13-16H2,1-4H3/t19-,20+/m1/s1.
What are the key properties of cis-dimethyl (3S,4R)-3-[(4-methylphenyl)sulfanylmethyl]-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate?
cis-dimethyl (3S,4R)-3-[(4-methylphenyl)sulfanylmethyl]-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate has a molecular weight of 490.64 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-dimethyl (3S,4R)-3-[(4-methylphenyl)sulfanylmethyl]-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 10028548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).