methyl (3R,4R)-4-hydroxythiane-3-carboxylate

C7H12O3S — CID 11593524

IUPACmethyl (3R,4R)-4-hydroxythiane-3-carboxylate
SMILESCOC(=O)[C@@H]1CSCC[C@H]1O
InChIInChI=1S/C7H12O3S/c1-10-7(9)5-4-11-3-2-6(5)8/h5-6,8H,2-4H2,1H3/t5-,6-/m1/s1
InChIKeyWCYCFRFETLXIJS-PHDIDXHHSA-N
MW176.24 g/mol
LogP0.27
Rot. Bonds1

About methyl (3R,4R)-4-hydroxythiane-3-carboxylate

methyl (3R,4R)-4-hydroxythiane-3-carboxylate (PubChem CID 11593524) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is methyl (3R,4R)-4-hydroxythiane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R)-4-hydroxythiane-3-carboxylate
PubChem CID11593524
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Namemethyl (3R,4R)-4-hydroxythiane-3-carboxylate
SMILESCOC(=O)[C@@H]1CSCC[C@H]1O
InChIInChI=1S/C7H12O3S/c1-10-7(9)5-4-11-3-2-6(5)8/h5-6,8H,2-4H2,1H3/t5-,6-/m1/s1
InChIKeyWCYCFRFETLXIJS-PHDIDXHHSA-N
XLogP0.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,3R)-2-ethylsulfanyl-2-fluoro-3-hydroxy-4-methylpentanoate
CID 21673942
methyl (2S,3S)-2-ethylsulfanyl-2-fluoro-3-hydroxy-4-methylpentanoate
CID 21673943
methyl (2R)-2-ethylsulfanyl-2-fluoro-3-hydroxy-4-methylpentanoate
CID 102533426
Methyl 2-fluoro-3-hydroxy-3-(thian-4-yl)propanoate
CID 105479147
ethyl (2R,3S)-3-hydroxy-2-methylthiane-2-carboxylate
CID 11095730
methyl (3R,4S)-5-butylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate
CID 15680391
methyl (3S,4S)-5-butylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate
CID 101624925
Methyl 4-hydroxytetrahydro-2H-thiopyran-3-carboxylate
CID 10012449
4(S)-hydroxy-tetrahydro-thiopyran-3(R)-carboxylic acid methyl ester
CID 11105894
2-Methylpentyl 4-hydroxythiolane-3-carboxylate
CID 18952874
2-Methylpentyl 3-hydroxythiolane-2-carboxylate
CID 18952953
Methyl 4-methoxythiane-3-carboxylate
CID 20712963

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-4-hydroxythiane-3-carboxylate?
The IUPAC name of methyl (3R,4R)-4-hydroxythiane-3-carboxylate (CID 11593524) is methyl (3R,4R)-4-hydroxythiane-3-carboxylate.
What is the SMILES notation for methyl (3R,4R)-4-hydroxythiane-3-carboxylate?
The canonical SMILES for methyl (3R,4R)-4-hydroxythiane-3-carboxylate is COC(=O)[C@@H]1CSCC[C@H]1O.
What is the InChIKey of methyl (3R,4R)-4-hydroxythiane-3-carboxylate?
The InChIKey is WCYCFRFETLXIJS-PHDIDXHHSA-N. The full InChI is InChI=1S/C7H12O3S/c1-10-7(9)5-4-11-3-2-6(5)8/h5-6,8H,2-4H2,1H3/t5-,6-/m1/s1.
What are the key properties of methyl (3R,4R)-4-hydroxythiane-3-carboxylate?
methyl (3R,4R)-4-hydroxythiane-3-carboxylate has a molecular weight of 176.24 g/mol, XLogP of 0.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-4-hydroxythiane-3-carboxylate is sourced from PubChem (CID 11593524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).