methyl (2R)-2-hydroxythiane-3-carboxylate

C7H12O3S — CID 91082425

IUPACmethyl (2R)-2-hydroxythiane-3-carboxylate
SMILESCOC(=O)C1CCCS[C@H]1O
InChIInChI=1S/C7H12O3S/c1-10-6(8)5-3-2-4-11-7(5)9/h5,7,9H,2-4H2,1H3/t5?,7-/m1/s1
InChIKeyLTKBWPWZUBWMCH-NQPNHJOESA-N
MW176.24 g/mol
LogP0.62
Rot. Bonds1

About methyl (2R)-2-hydroxythiane-3-carboxylate

methyl (2R)-2-hydroxythiane-3-carboxylate (PubChem CID 91082425) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is methyl (2R)-2-hydroxythiane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-2-hydroxythiane-3-carboxylate
PubChem CID91082425
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Namemethyl (2R)-2-hydroxythiane-3-carboxylate
SMILESCOC(=O)C1CCCS[C@H]1O
InChIInChI=1S/C7H12O3S/c1-10-6(8)5-3-2-4-11-7(5)9/h5,7,9H,2-4H2,1H3/t5?,7-/m1/s1
InChIKeyLTKBWPWZUBWMCH-NQPNHJOESA-N
XLogP0.62
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 ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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trans-methyl (1R,2R)-2-acetylcyclopentane-1-carboxylate
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methyl 2-methylcyclopentane-1-carboxylate
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trans-methyl (1S,2R)-2-formylcyclohexane-1-carboxylate
CID 11126697
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
methyl (1S)-2-methoxycyclopentane-1-carboxylate
CID 59162842
methyl 2-bromocyclopentane-1-carboxylate
CID 165357827
trans-methyl (1S,2S)-2-aminocyclohexane-1-carboxylate;hydrochloride
CID 91754378
methyl (1S,3aS,4R,7aS)-1-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate
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methyl 2-hydroxycyclohept-3-ene-1-carboxylate
CID 57434799

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-hydroxythiane-3-carboxylate?
The IUPAC name of methyl (2R)-2-hydroxythiane-3-carboxylate (CID 91082425) is methyl (2R)-2-hydroxythiane-3-carboxylate.
What is the SMILES notation for methyl (2R)-2-hydroxythiane-3-carboxylate?
The canonical SMILES for methyl (2R)-2-hydroxythiane-3-carboxylate is COC(=O)C1CCCS[C@H]1O.
What is the InChIKey of methyl (2R)-2-hydroxythiane-3-carboxylate?
The InChIKey is LTKBWPWZUBWMCH-NQPNHJOESA-N. The full InChI is InChI=1S/C7H12O3S/c1-10-6(8)5-3-2-4-11-7(5)9/h5,7,9H,2-4H2,1H3/t5?,7-/m1/s1.
What are the key properties of methyl (2R)-2-hydroxythiane-3-carboxylate?
methyl (2R)-2-hydroxythiane-3-carboxylate has a molecular weight of 176.24 g/mol, XLogP of 0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-hydroxythiane-3-carboxylate is sourced from PubChem (CID 91082425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).