3-O-tert-butyl 2-O-ethyl thiolane-2,3-dicarboxylate

C12H20O4S — CID 57085636

IUPAC3-O-tert-butyl 2-O-ethyl thiolane-2,3-dicarboxylate
SMILESCCOC(=O)C1SCCC1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20O4S/c1-5-15-11(14)9-8(6-7-17-9)10(13)16-12(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyUDGBTRHVXOZLPU-UHFFFAOYSA-N
MW260.35 g/mol
LogP2.01
Rot. Bonds3

About 3-O-tert-butyl 2-O-ethyl thiolane-2,3-dicarboxylate

3-O-tert-butyl 2-O-ethyl thiolane-2,3-dicarboxylate (PubChem CID 57085636) has the molecular formula C12H20O4S and a molecular weight of 260.35 g/mol. Its IUPAC name is 3-O-tert-butyl 2-O-ethyl thiolane-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 2-O-ethyl thiolane-2,3-dicarboxylate
PubChem CID57085636
Molecular FormulaC12H20O4S
Molecular Weight260.35 g/mol
Exact Mass260.11
IUPAC Name3-O-tert-butyl 2-O-ethyl thiolane-2,3-dicarboxylate
SMILESCCOC(=O)C1SCCC1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20O4S/c1-5-15-11(14)9-8(6-7-17-9)10(13)16-12(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyUDGBTRHVXOZLPU-UHFFFAOYSA-N
XLogP2.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl (2S,3R)-4,4-dimethylthietane-2,3-dicarboxylate
CID 134994393
Methyl 2,5-anhydro-3-deoxy-3-(methoxycarbonyl)-2-thiopent-4-ulosonate
CID 2777656
Diethyl thiolane-3,4-dicarboxylate
CID 275347
Ethyl 3-(2-methyl-1,3-oxathiolan-2-yl)propanoate
CID 71437330
Ethyl 2-(tetrahydrothiophen-3-yl)acetate
CID 14962806
4-Tert-butyl 1-methyl 2-[2-(methylsulfanyl)ethyl]butanedioate
CID 18361036
4-(3-Methylpentoxycarbonyl)thiolane-3-carboxylic acid
CID 18952987
4-Pentoxycarbonylthiolane-3-carboxylic acid
CID 18953071
3-O-tert-butyl 4-O-ethyl thiolane-3,4-dicarboxylate
CID 19096322
3,5-Bis(tert-butylsulfanylmethyl)oxolan-2-one
CID 19378138
Dibutyl thiolane-2,3-dicarboxylate
CID 19980700
4-[2-[2-[2-(5-Oxooxolan-3-yl)ethylsulfanyl]ethylsulfanyl]ethyl]oxolan-2-one
CID 20633422

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 2-O-ethyl thiolane-2,3-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 2-O-ethyl thiolane-2,3-dicarboxylate (CID 57085636) is 3-O-tert-butyl 2-O-ethyl thiolane-2,3-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 2-O-ethyl thiolane-2,3-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 2-O-ethyl thiolane-2,3-dicarboxylate is CCOC(=O)C1SCCC1C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 2-O-ethyl thiolane-2,3-dicarboxylate?
The InChIKey is UDGBTRHVXOZLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S/c1-5-15-11(14)9-8(6-7-17-9)10(13)16-12(2,3)4/h8-9H,5-7H2,1-4H3.
What are the key properties of 3-O-tert-butyl 2-O-ethyl thiolane-2,3-dicarboxylate?
3-O-tert-butyl 2-O-ethyl thiolane-2,3-dicarboxylate has a molecular weight of 260.35 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 2-O-ethyl thiolane-2,3-dicarboxylate is sourced from PubChem (CID 57085636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).