dimethyl 2-[(2S,3S)-3-methylsulfanyl-2-phenylbutan-2-yl]propanedioate

C16H22O4S — CID 52951837

IUPACdimethyl 2-[(2S,3S)-3-methylsulfanyl-2-phenylbutan-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@](C)(c1ccccc1)[C@H](C)SC
InChIInChI=1S/C16H22O4S/c1-11(21-5)16(2,12-9-7-6-8-10-12)13(14(17)19-3)15(18)20-4/h6-11,13H,1-5H3/t11-,16+/m0/s1
InChIKeyCOWXCYFWBVJRGE-MEDUHNTESA-N
MW310.42 g/mol
LogP2.66
Rot. Bonds6

About dimethyl 2-[(2S,3S)-3-methylsulfanyl-2-phenylbutan-2-yl]propanedioate

dimethyl 2-[(2S,3S)-3-methylsulfanyl-2-phenylbutan-2-yl]propanedioate (PubChem CID 52951837) has the molecular formula C16H22O4S and a molecular weight of 310.42 g/mol. Its IUPAC name is dimethyl 2-[(2S,3S)-3-methylsulfanyl-2-phenylbutan-2-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2S,3S)-3-methylsulfanyl-2-phenylbutan-2-yl]propanedioate
PubChem CID52951837
Molecular FormulaC16H22O4S
Molecular Weight310.42 g/mol
Exact Mass310.12
IUPAC Namedimethyl 2-[(2S,3S)-3-methylsulfanyl-2-phenylbutan-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@](C)(c1ccccc1)[C@H](C)SC
InChIInChI=1S/C16H22O4S/c1-11(21-5)16(2,12-9-7-6-8-10-12)13(14(17)19-3)15(18)20-4/h6-11,13H,1-5H3/t11-,16+/m0/s1
InChIKeyCOWXCYFWBVJRGE-MEDUHNTESA-N
XLogP2.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.66
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 2-phenylcyclopropane-1,1-dicarboxylate
CID 258820
Diethyl 2-benzylpropanedioate
CID 69090
2-beta-Carbomethoxy-3-alpha-phenyl-8-thiabicyclo[3.2.1]-octane
CID 44422761
2-beta-Carbomethoxy-3-beta-phenyl-8-thiabicyclo[3.2.1]octane
CID 44422777
2-Benzyl-2-methyl-malonic acid diethyl ester
CID 3329123
Malonic acid, phenylpropyl-, diethyl ester
CID 140620
1,3-Dimethyl 2-(phenylmethyl)propanedioate
CID 10900856
Diethyl 2-(1-phenylpropyl)malonate
CID 304579
dimethyl 2-[(1S)-1-phenylprop-2-enyl]propanedioate
CID 641408
(e)-Dimethyl 2-(1,3-diphenylallyl)malonate
CID 10087616
Propanedioic acid, (1-phenylethyl)-, diethyl ester
CID 10244552
Propanedioic acid, [(1R)-1-phenyl-2-propenyl]-, dimethyl ester
CID 10933853

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2S,3S)-3-methylsulfanyl-2-phenylbutan-2-yl]propanedioate?
The IUPAC name of dimethyl 2-[(2S,3S)-3-methylsulfanyl-2-phenylbutan-2-yl]propanedioate (CID 52951837) is dimethyl 2-[(2S,3S)-3-methylsulfanyl-2-phenylbutan-2-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2S,3S)-3-methylsulfanyl-2-phenylbutan-2-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(2S,3S)-3-methylsulfanyl-2-phenylbutan-2-yl]propanedioate is COC(=O)C(C(=O)OC)[C@@](C)(c1ccccc1)[C@H](C)SC.
What is the InChIKey of dimethyl 2-[(2S,3S)-3-methylsulfanyl-2-phenylbutan-2-yl]propanedioate?
The InChIKey is COWXCYFWBVJRGE-MEDUHNTESA-N. The full InChI is InChI=1S/C16H22O4S/c1-11(21-5)16(2,12-9-7-6-8-10-12)13(14(17)19-3)15(18)20-4/h6-11,13H,1-5H3/t11-,16+/m0/s1.
What are the key properties of dimethyl 2-[(2S,3S)-3-methylsulfanyl-2-phenylbutan-2-yl]propanedioate?
dimethyl 2-[(2S,3S)-3-methylsulfanyl-2-phenylbutan-2-yl]propanedioate has a molecular weight of 310.42 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2S,3S)-3-methylsulfanyl-2-phenylbutan-2-yl]propanedioate is sourced from PubChem (CID 52951837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).