1-O-ethyl 4-O-methyl (2S,3R)-3-ethyl-2-methoxycarbonylsulfanylbutanedioate

C11H18O6S — CID 100996248

IUPAC1-O-ethyl 4-O-methyl (2S,3R)-3-ethyl-2-methoxycarbonylsulfanylbutanedioate
SMILESCCOC(=O)[C@@H](SC(=O)OC)[C@H](CC)C(=O)OC
InChIInChI=1S/C11H18O6S/c1-5-7(9(12)15-3)8(10(13)17-6-2)18-11(14)16-4/h7-8H,5-6H2,1-4H3/t7-,8-/m0/s1
InChIKeyWATWOIPDWPGKMS-YUMQZZPRSA-N
MW278.33 g/mol
LogP1.62
Rot. Bonds6

About 1-O-ethyl 4-O-methyl (2S,3R)-3-ethyl-2-methoxycarbonylsulfanylbutanedioate

1-O-ethyl 4-O-methyl (2S,3R)-3-ethyl-2-methoxycarbonylsulfanylbutanedioate (PubChem CID 100996248) has the molecular formula C11H18O6S and a molecular weight of 278.33 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl (2S,3R)-3-ethyl-2-methoxycarbonylsulfanylbutanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl (2S,3R)-3-ethyl-2-methoxycarbonylsulfanylbutanedioate
PubChem CID100996248
Molecular FormulaC11H18O6S
Molecular Weight278.33 g/mol
Exact Mass278.08
IUPAC Name1-O-ethyl 4-O-methyl (2S,3R)-3-ethyl-2-methoxycarbonylsulfanylbutanedioate
SMILESCCOC(=O)[C@@H](SC(=O)OC)[C@H](CC)C(=O)OC
InChIInChI=1S/C11H18O6S/c1-5-7(9(12)15-3)8(10(13)17-6-2)18-11(14)16-4/h7-8H,5-6H2,1-4H3/t7-,8-/m0/s1
InChIKeyWATWOIPDWPGKMS-YUMQZZPRSA-N
XLogP1.62
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

diethyl (2S,3R)-4,4-dimethylthietane-2,3-dicarboxylate
CID 134994393
1-O-ethyl 4-O-methyl (2S,3S)-2-methoxycarbonylsulfanyl-3-methylbutanedioate
CID 10978331
1-O-ethyl 4-O-methyl (2R,3S)-2-methoxycarbonylsulfanyl-3-methylbutanedioate
CID 11139986
4-Thia-heptane-1,2,6,7-tetracarboxylic acid tetrapentyl ester
CID 129659602
Dimethyl 2-(hexylsulfanylmethyl)succinate
CID 129740080
Ethyl 2-(thian-4-yl)acetate
CID 11148165
4-Tert-butyl 1-methyl 2-[2-(methylsulfanyl)ethyl]butanedioate
CID 18361036
Dibutyl thiolane-2,3-dicarboxylate
CID 19980700
Diethyl 2-acetylsulfanyl-3-methylbutanedioate
CID 22293149
Ethyl 2-ethylthiomethyl-4-methylpentanoate
CID 22418875
2-Butoxycarbonylthiolane-3-carboxylic acid
CID 53858545
S-[2-(2,5-dioxooxolan-3-yl)ethyl] ethanethioate
CID 54570336

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-methyl (2S,3R)-3-ethyl-2-methoxycarbonylsulfanylbutanedioate?
The IUPAC name of 1-O-ethyl 4-O-methyl (2S,3R)-3-ethyl-2-methoxycarbonylsulfanylbutanedioate (CID 100996248) is 1-O-ethyl 4-O-methyl (2S,3R)-3-ethyl-2-methoxycarbonylsulfanylbutanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-methyl (2S,3R)-3-ethyl-2-methoxycarbonylsulfanylbutanedioate?
The canonical SMILES for 1-O-ethyl 4-O-methyl (2S,3R)-3-ethyl-2-methoxycarbonylsulfanylbutanedioate is CCOC(=O)[C@@H](SC(=O)OC)[C@H](CC)C(=O)OC.
What is the InChIKey of 1-O-ethyl 4-O-methyl (2S,3R)-3-ethyl-2-methoxycarbonylsulfanylbutanedioate?
The InChIKey is WATWOIPDWPGKMS-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H18O6S/c1-5-7(9(12)15-3)8(10(13)17-6-2)18-11(14)16-4/h7-8H,5-6H2,1-4H3/t7-,8-/m0/s1.
What are the key properties of 1-O-ethyl 4-O-methyl (2S,3R)-3-ethyl-2-methoxycarbonylsulfanylbutanedioate?
1-O-ethyl 4-O-methyl (2S,3R)-3-ethyl-2-methoxycarbonylsulfanylbutanedioate has a molecular weight of 278.33 g/mol, XLogP of 1.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-methyl (2S,3R)-3-ethyl-2-methoxycarbonylsulfanylbutanedioate is sourced from PubChem (CID 100996248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).