1-O-ethyl 4-O-methyl (2S,3S)-2-methoxycarbonylsulfanyl-3-methylbutanedioate

C10H16O6S — CID 10978331

IUPAC1-O-ethyl 4-O-methyl (2S,3S)-2-methoxycarbonylsulfanyl-3-methylbutanedioate
SMILESCCOC(=O)[C@@H](SC(=O)OC)[C@@H](C)C(=O)OC
InChIInChI=1S/C10H16O6S/c1-5-16-9(12)7(17-10(13)15-4)6(2)8(11)14-3/h6-7H,5H2,1-4H3/t6-,7+/m1/s1
InChIKeyYXCZQUXAYPRIOI-RQJHMYQMSA-N
MW264.30 g/mol
LogP1.23
Rot. Bonds5

About 1-O-ethyl 4-O-methyl (2S,3S)-2-methoxycarbonylsulfanyl-3-methylbutanedioate

1-O-ethyl 4-O-methyl (2S,3S)-2-methoxycarbonylsulfanyl-3-methylbutanedioate (PubChem CID 10978331) has the molecular formula C10H16O6S and a molecular weight of 264.30 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl (2S,3S)-2-methoxycarbonylsulfanyl-3-methylbutanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl (2S,3S)-2-methoxycarbonylsulfanyl-3-methylbutanedioate
PubChem CID10978331
Molecular FormulaC10H16O6S
Molecular Weight264.30 g/mol
Exact Mass264.07
IUPAC Name1-O-ethyl 4-O-methyl (2S,3S)-2-methoxycarbonylsulfanyl-3-methylbutanedioate
SMILESCCOC(=O)[C@@H](SC(=O)OC)[C@@H](C)C(=O)OC
InChIInChI=1S/C10H16O6S/c1-5-16-9(12)7(17-10(13)15-4)6(2)8(11)14-3/h6-7H,5H2,1-4H3/t6-,7+/m1/s1
InChIKeyYXCZQUXAYPRIOI-RQJHMYQMSA-N
XLogP1.23
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 51.23
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

Diisopentyl thiomalate
CID 106530
Isobutyl 3-methylthiobutyrate, (+-)-
CID 54281757
Di-(isobutyl)dimercaptosuccinate
CID 3081177
Di-(isoamyl)dimercaptosuccinate
CID 3081178
Bis(2-methylpropyl) mercaptosuccinate
CID 3017591
3-(Methylthio)propyl isovalerate
CID 3019958
Diethyl 2-(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanylbutanedioate
CID 12031872
ethyl (2S)-2-methyl-4-methylsulfanylbutanoate
CID 89467331
Fluoro 3-ethoxycarbonylsulfanyl-2-methylbutanoate
CID 138501368
Isopentyl 3-(methylthio)propionate
CID 7015338
Diethyl 2-acetylsulfanylbutanedioate
CID 13662408
1-O-ethyl 4-O-methyl (2R,3S)-2-methoxycarbonylsulfanyl-3-methylbutanedioate
CID 11139986

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-methyl (2S,3S)-2-methoxycarbonylsulfanyl-3-methylbutanedioate?
The IUPAC name of 1-O-ethyl 4-O-methyl (2S,3S)-2-methoxycarbonylsulfanyl-3-methylbutanedioate (CID 10978331) is 1-O-ethyl 4-O-methyl (2S,3S)-2-methoxycarbonylsulfanyl-3-methylbutanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-methyl (2S,3S)-2-methoxycarbonylsulfanyl-3-methylbutanedioate?
The canonical SMILES for 1-O-ethyl 4-O-methyl (2S,3S)-2-methoxycarbonylsulfanyl-3-methylbutanedioate is CCOC(=O)[C@@H](SC(=O)OC)[C@@H](C)C(=O)OC.
What is the InChIKey of 1-O-ethyl 4-O-methyl (2S,3S)-2-methoxycarbonylsulfanyl-3-methylbutanedioate?
The InChIKey is YXCZQUXAYPRIOI-RQJHMYQMSA-N. The full InChI is InChI=1S/C10H16O6S/c1-5-16-9(12)7(17-10(13)15-4)6(2)8(11)14-3/h6-7H,5H2,1-4H3/t6-,7+/m1/s1.
What are the key properties of 1-O-ethyl 4-O-methyl (2S,3S)-2-methoxycarbonylsulfanyl-3-methylbutanedioate?
1-O-ethyl 4-O-methyl (2S,3S)-2-methoxycarbonylsulfanyl-3-methylbutanedioate has a molecular weight of 264.30 g/mol, XLogP of 1.23, 5 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,3S)-2-methoxycarbonylsulfanyl-3-methylbutanedioate is sourced from PubChem (CID 10978331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).