diethyl (2S,3R)-4,4-dimethylthietane-2,3-dicarboxylate

C11H18O4S — CID 134994393

IUPACdiethyl (2S,3R)-4,4-dimethylthietane-2,3-dicarboxylate
SMILESCCOC(=O)[C@H]1SC(C)(C)[C@@H]1C(=O)OCC
InChIInChI=1S/C11H18O4S/c1-5-14-9(12)7-8(10(13)15-6-2)16-11(7,3)4/h7-8H,5-6H2,1-4H3/t7-,8-/m0/s1
InChIKeyVASHQYPNUGKLPY-YUMQZZPRSA-N
MW246.33 g/mol
LogP1.62
Rot. Bonds4

About diethyl (2S,3R)-4,4-dimethylthietane-2,3-dicarboxylate

diethyl (2S,3R)-4,4-dimethylthietane-2,3-dicarboxylate (PubChem CID 134994393) has the molecular formula C11H18O4S and a molecular weight of 246.33 g/mol. Its IUPAC name is diethyl (2S,3R)-4,4-dimethylthietane-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (2S,3R)-4,4-dimethylthietane-2,3-dicarboxylate
PubChem CID134994393
Molecular FormulaC11H18O4S
Molecular Weight246.33 g/mol
Exact Mass246.09
IUPAC Namediethyl (2S,3R)-4,4-dimethylthietane-2,3-dicarboxylate
SMILESCCOC(=O)[C@H]1SC(C)(C)[C@@H]1C(=O)OCC
InChIInChI=1S/C11H18O4S/c1-5-14-9(12)7-8(10(13)15-6-2)16-11(7,3)4/h7-8H,5-6H2,1-4H3/t7-,8-/m0/s1
InChIKeyVASHQYPNUGKLPY-YUMQZZPRSA-N
XLogP1.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Dibutyl thiolane-2,3-dicarboxylate
CID 19980700
2-O-tert-butyl 3-O-ethyl thiolane-2,3-dicarboxylate
CID 57017150
3-O-tert-butyl 2-O-ethyl thiolane-2,3-dicarboxylate
CID 57085636
4-O-(2-ethylhexyl) 1-O-methyl 2-methylsulfanylbutanedioate
CID 89382852
Diethyl thiolane-2,3-dicarboxylate
CID 123970423
1-O-ethyl 4-O-methyl (2R,3S)-3-ethyl-2-methylsulfanylbutanedioate
CID 15441026
1-O-ethyl 4-O-methyl (2S,3S)-3-ethyl-2-methylsulfanylbutanedioate
CID 15441027
1-O-ethyl 4-O-methyl (2R,3S)-3-ethyl-2-methoxycarbonylsulfanylbutanedioate
CID 15441028
1-O-ethyl 4-O-methyl (2S,3S)-3-ethyl-2-methoxycarbonylsulfanylbutanedioate
CID 15441029
1-O-ethyl 4-O-methyl (2S,3R)-3-ethyl-2-methylsulfanylbutanedioate
CID 100996246
1-O-ethyl 4-O-methyl (2R,3R)-3-ethyl-2-methylsulfanylbutanedioate
CID 100996247
1-O-ethyl 4-O-methyl (2S,3R)-3-ethyl-2-methoxycarbonylsulfanylbutanedioate
CID 100996248

Frequently Asked Questions

What is the IUPAC name of diethyl (2S,3R)-4,4-dimethylthietane-2,3-dicarboxylate?
The IUPAC name of diethyl (2S,3R)-4,4-dimethylthietane-2,3-dicarboxylate (CID 134994393) is diethyl (2S,3R)-4,4-dimethylthietane-2,3-dicarboxylate.
What is the SMILES notation for diethyl (2S,3R)-4,4-dimethylthietane-2,3-dicarboxylate?
The canonical SMILES for diethyl (2S,3R)-4,4-dimethylthietane-2,3-dicarboxylate is CCOC(=O)[C@H]1SC(C)(C)[C@@H]1C(=O)OCC.
What is the InChIKey of diethyl (2S,3R)-4,4-dimethylthietane-2,3-dicarboxylate?
The InChIKey is VASHQYPNUGKLPY-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H18O4S/c1-5-14-9(12)7-8(10(13)15-6-2)16-11(7,3)4/h7-8H,5-6H2,1-4H3/t7-,8-/m0/s1.
What are the key properties of diethyl (2S,3R)-4,4-dimethylthietane-2,3-dicarboxylate?
diethyl (2S,3R)-4,4-dimethylthietane-2,3-dicarboxylate has a molecular weight of 246.33 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,3R)-4,4-dimethylthietane-2,3-dicarboxylate is sourced from PubChem (CID 134994393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).