methyl 4-hydroxy-3-methylthiane-3-carboxylate

C8H14O3S — CID 84771610

IUPACmethyl 4-hydroxy-3-methylthiane-3-carboxylate
SMILESCOC(=O)C1(C)CSCCC1O
InChIInChI=1S/C8H14O3S/c1-8(7(10)11-2)5-12-4-3-6(8)9/h6,9H,3-5H2,1-2H3
InChIKeyPAZYJWBGSFRQPL-UHFFFAOYSA-N
MW190.26 g/mol
LogP0.66
Rot. Bonds1

About methyl 4-hydroxy-3-methylthiane-3-carboxylate

methyl 4-hydroxy-3-methylthiane-3-carboxylate (PubChem CID 84771610) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is methyl 4-hydroxy-3-methylthiane-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-3-methylthiane-3-carboxylate
PubChem CID84771610
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Namemethyl 4-hydroxy-3-methylthiane-3-carboxylate
SMILESCOC(=O)C1(C)CSCCC1O
InChIInChI=1S/C8H14O3S/c1-8(7(10)11-2)5-12-4-3-6(8)9/h6,9H,3-5H2,1-2H3
InChIKeyPAZYJWBGSFRQPL-UHFFFAOYSA-N
XLogP0.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-3-methylthiane-3-carboxylate?
The IUPAC name of methyl 4-hydroxy-3-methylthiane-3-carboxylate (CID 84771610) is methyl 4-hydroxy-3-methylthiane-3-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-3-methylthiane-3-carboxylate?
The canonical SMILES for methyl 4-hydroxy-3-methylthiane-3-carboxylate is COC(=O)C1(C)CSCCC1O.
What is the InChIKey of methyl 4-hydroxy-3-methylthiane-3-carboxylate?
The InChIKey is PAZYJWBGSFRQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-8(7(10)11-2)5-12-4-3-6(8)9/h6,9H,3-5H2,1-2H3.
What are the key properties of methyl 4-hydroxy-3-methylthiane-3-carboxylate?
methyl 4-hydroxy-3-methylthiane-3-carboxylate has a molecular weight of 190.26 g/mol, XLogP of 0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-3-methylthiane-3-carboxylate is sourced from PubChem (CID 84771610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).