methyl 5-tert-butyl-4-hydroxythiolane-2-carboxylate

C10H18O3S — CID 126585841

IUPACmethyl 5-tert-butyl-4-hydroxythiolane-2-carboxylate
SMILESCOC(=O)C1CC(O)C(C(C)(C)C)S1
InChIInChI=1S/C10H18O3S/c1-10(2,3)8-6(11)5-7(14-8)9(12)13-4/h6-8,11H,5H2,1-4H3
InChIKeyXQNKLGFMIFUFEX-UHFFFAOYSA-N
MW218.32 g/mol
LogP1.44
Rot. Bonds1

About methyl 5-tert-butyl-4-hydroxythiolane-2-carboxylate

methyl 5-tert-butyl-4-hydroxythiolane-2-carboxylate (PubChem CID 126585841) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is methyl 5-tert-butyl-4-hydroxythiolane-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-tert-butyl-4-hydroxythiolane-2-carboxylate
PubChem CID126585841
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Namemethyl 5-tert-butyl-4-hydroxythiolane-2-carboxylate
SMILESCOC(=O)C1CC(O)C(C(C)(C)C)S1
InChIInChI=1S/C10H18O3S/c1-10(2,3)8-6(11)5-7(14-8)9(12)13-4/h6-8,11H,5H2,1-4H3
InChIKeyXQNKLGFMIFUFEX-UHFFFAOYSA-N
XLogP1.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl (2S,5R)-thiolane-2,5-dicarboxylate
CID 13425807
dimethyl thiane-2,6-dicarboxylate
CID 77150229
dimethyl 4-tert-butylcyclopentane-1,2-dicarboxylate
CID 545084
(1S,2S,4R,5S)-4,5-dihydroxy-2-methoxycarbonylcyclohexane-1-carboxylic acid
CID 10856936
dimethyl 2,5-dihydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylate
CID 15040134
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
methyl (4S)-4-methylthiolane-2-carboxylate
CID 122533680
methyl 4-aminothiolane-2-carboxylate
CID 82415389
methyl (1R,2R,3R,5R)-5-(2-chloropropan-2-yl)-3-hydroxy-2-methylcyclopentane-1-carboxylate
CID 139623994
methyl 5-methyl-4-oxothiolane-2-carboxylate
CID 130027968
methyl 2-tert-butyl-6-oxocyclohexane-1-carboxylate
CID 15934054

Frequently Asked Questions

What is the IUPAC name of methyl 5-tert-butyl-4-hydroxythiolane-2-carboxylate?
The IUPAC name of methyl 5-tert-butyl-4-hydroxythiolane-2-carboxylate (CID 126585841) is methyl 5-tert-butyl-4-hydroxythiolane-2-carboxylate.
What is the SMILES notation for methyl 5-tert-butyl-4-hydroxythiolane-2-carboxylate?
The canonical SMILES for methyl 5-tert-butyl-4-hydroxythiolane-2-carboxylate is COC(=O)C1CC(O)C(C(C)(C)C)S1.
What is the InChIKey of methyl 5-tert-butyl-4-hydroxythiolane-2-carboxylate?
The InChIKey is XQNKLGFMIFUFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S/c1-10(2,3)8-6(11)5-7(14-8)9(12)13-4/h6-8,11H,5H2,1-4H3.
What are the key properties of methyl 5-tert-butyl-4-hydroxythiolane-2-carboxylate?
methyl 5-tert-butyl-4-hydroxythiolane-2-carboxylate has a molecular weight of 218.32 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-tert-butyl-4-hydroxythiolane-2-carboxylate is sourced from PubChem (CID 126585841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).