dimethyl 2-[(2R)-3-methyl-1,1-bis[(S)-(4-methylphenyl)sulfinyl]butan-2-yl]propanedioate

C24H30O6S2 — CID 135062726

IUPACdimethyl 2-[(2R)-3-methyl-1,1-bis[(S)-(4-methylphenyl)sulfinyl]butan-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H](C(C)C)C([S@@](=O)c1ccc(C)cc1)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C24H30O6S2/c1-15(2)20(21(22(25)29-5)23(26)30-6)24(31(27)18-11-7-16(3)8-12-18)32(28)19-13-9-17(4)10-14-19/h7-15,20-21,24H,1-6H3/t20-,31+,32+/m1/s1
InChIKeyPSCBKDDBDOKSCH-XDHIMOHDSA-N
MW478.63 g/mol
LogP3.78
Rot. Bonds9

About dimethyl 2-[(2R)-3-methyl-1,1-bis[(S)-(4-methylphenyl)sulfinyl]butan-2-yl]propanedioate

dimethyl 2-[(2R)-3-methyl-1,1-bis[(S)-(4-methylphenyl)sulfinyl]butan-2-yl]propanedioate (PubChem CID 135062726) has the molecular formula C24H30O6S2 and a molecular weight of 478.63 g/mol. Its IUPAC name is dimethyl 2-[(2R)-3-methyl-1,1-bis[(S)-(4-methylphenyl)sulfinyl]butan-2-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2R)-3-methyl-1,1-bis[(S)-(4-methylphenyl)sulfinyl]butan-2-yl]propanedioate
PubChem CID135062726
Molecular FormulaC24H30O6S2
Molecular Weight478.63 g/mol
Exact Mass478.15
IUPAC Namedimethyl 2-[(2R)-3-methyl-1,1-bis[(S)-(4-methylphenyl)sulfinyl]butan-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H](C(C)C)C([S@@](=O)c1ccc(C)cc1)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C24H30O6S2/c1-15(2)20(21(22(25)29-5)23(26)30-6)24(31(27)18-11-7-16(3)8-12-18)32(28)19-13-9-17(4)10-14-19/h7-15,20-21,24H,1-6H3/t20-,31+,32+/m1/s1
InChIKeyPSCBKDDBDOKSCH-XDHIMOHDSA-N
XLogP3.78
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 53.78
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

Methyl 5-[4-[4-(5-methoxy-4,4-dimethyl-5-oxopentyl)sulfanylphenyl]phenyl]sulfanyl-2,2-dimethylpentanoate
CID 13050540
Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
methyl (E)-2-(benzenesulfonyl)-5-phenylpent-4-enoate
CID 10616427
Methyl 5-(4-methylphenyl)sulfonyl-5-methylsulfanyl-2-oxocyclohexane-1-carboxylate
CID 13554634
Dimethyl 2-[2-(4-fluorophenyl)sulfonyl-1-phenylethyl]propanedioate
CID 69979339
diethyl 2-benzyl-2-[(Z)-2-[(R)-(4-methylphenyl)sulfinyl]ethenyl]propanedioate
CID 10024801
diethyl (4E)-3-methylidene-4-[[(R)-(4-methylphenyl)sulfinyl]methylidene]cyclopentane-1,1-dicarboxylate
CID 10926913
Dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-(4-phenylbut-3-ynyl)propanedioate
CID 11419606
methyl (2R)-2-[(1R)-2-[(S)-(4-methylphenyl)sulfinyl]cyclopent-2-en-1-yl]propanoate
CID 11460566
dimethyl (1R,2R)-4-(4-methylphenyl)sulfonylcyclohex-4-ene-1,2-dicarboxylate
CID 12457105
Methyl 2-(4-methylphenylsulfonyl)-3-phenylpropionate
CID 13285174
Methyl 4-(4-methylphenyl)sulfonyl-4-methylsulfanylbutanoate
CID 13554630

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2R)-3-methyl-1,1-bis[(S)-(4-methylphenyl)sulfinyl]butan-2-yl]propanedioate?
The IUPAC name of dimethyl 2-[(2R)-3-methyl-1,1-bis[(S)-(4-methylphenyl)sulfinyl]butan-2-yl]propanedioate (CID 135062726) is dimethyl 2-[(2R)-3-methyl-1,1-bis[(S)-(4-methylphenyl)sulfinyl]butan-2-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2R)-3-methyl-1,1-bis[(S)-(4-methylphenyl)sulfinyl]butan-2-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(2R)-3-methyl-1,1-bis[(S)-(4-methylphenyl)sulfinyl]butan-2-yl]propanedioate is COC(=O)C(C(=O)OC)[C@@H](C(C)C)C([S@@](=O)c1ccc(C)cc1)[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of dimethyl 2-[(2R)-3-methyl-1,1-bis[(S)-(4-methylphenyl)sulfinyl]butan-2-yl]propanedioate?
The InChIKey is PSCBKDDBDOKSCH-XDHIMOHDSA-N. The full InChI is InChI=1S/C24H30O6S2/c1-15(2)20(21(22(25)29-5)23(26)30-6)24(31(27)18-11-7-16(3)8-12-18)32(28)19-13-9-17(4)10-14-19/h7-15,20-21,24H,1-6H3/t20-,31+,32+/m1/s1.
What are the key properties of dimethyl 2-[(2R)-3-methyl-1,1-bis[(S)-(4-methylphenyl)sulfinyl]butan-2-yl]propanedioate?
dimethyl 2-[(2R)-3-methyl-1,1-bis[(S)-(4-methylphenyl)sulfinyl]butan-2-yl]propanedioate has a molecular weight of 478.63 g/mol, XLogP of 3.78, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2R)-3-methyl-1,1-bis[(S)-(4-methylphenyl)sulfinyl]butan-2-yl]propanedioate is sourced from PubChem (CID 135062726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).