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

C8H14O3S — CID 84771612

IUPACmethyl 3-hydroxy-4-methylthiane-4-carboxylate
SMILESCOC(=O)C1(C)CCSCC1O
InChIInChI=1S/C8H14O3S/c1-8(7(10)11-2)3-4-12-5-6(8)9/h6,9H,3-5H2,1-2H3
InChIKeyDIAOAEWADPAFKQ-UHFFFAOYSA-N
MW190.26 g/mol
LogP0.66
Rot. Bonds1

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

methyl 3-hydroxy-4-methylthiane-4-carboxylate (PubChem CID 84771612) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is methyl 3-hydroxy-4-methylthiane-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-hydroxy-4-methylthiane-4-carboxylate
PubChem CID84771612
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Namemethyl 3-hydroxy-4-methylthiane-4-carboxylate
SMILESCOC(=O)C1(C)CCSCC1O
InChIInChI=1S/C8H14O3S/c1-8(7(10)11-2)3-4-12-5-6(8)9/h6,9H,3-5H2,1-2H3
InChIKeyDIAOAEWADPAFKQ-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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Related Compounds

3-Hydroxy-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid
CID 84802581
Methyl 4-hydroxy-3-(2,2,2-trifluoroethyl)thiane-3-carboxylate
CID 84805976
Methyl 3-hydroxy-4-(2,2,2-trifluoroethyl)thiane-4-carboxylate
CID 84805977
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
methyl (3S,4R)-4-hydroxythiane-3-carboxylate
CID 59055817
methyl (3S)-4-hydroxythiane-3-carboxylate
CID 59963568
4-(1-Hydroxy-ethyl)-tetrahydro-thiopyran-4-carboxylic acid methyl ester
CID 86706176
Methyl 4-hydroxy-2-methylthiolane-3-carboxylate
CID 92019844
Methyl 4-(1-hydroxyethyl)-1,1-dioxothiane-4-carboxylate
CID 118175841

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-4-methylthiane-4-carboxylate?
The IUPAC name of methyl 3-hydroxy-4-methylthiane-4-carboxylate (CID 84771612) is methyl 3-hydroxy-4-methylthiane-4-carboxylate.
What is the SMILES notation for methyl 3-hydroxy-4-methylthiane-4-carboxylate?
The canonical SMILES for methyl 3-hydroxy-4-methylthiane-4-carboxylate is COC(=O)C1(C)CCSCC1O.
What is the InChIKey of methyl 3-hydroxy-4-methylthiane-4-carboxylate?
The InChIKey is DIAOAEWADPAFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-8(7(10)11-2)3-4-12-5-6(8)9/h6,9H,3-5H2,1-2H3.
What are the key properties of methyl 3-hydroxy-4-methylthiane-4-carboxylate?
methyl 3-hydroxy-4-methylthiane-4-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 3-hydroxy-4-methylthiane-4-carboxylate is sourced from PubChem (CID 84771612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).