methyl 2-hydroxy-3-methylsulfanylbutanoate

C6H12O3S — CID 151880795

IUPACmethyl 2-hydroxy-3-methylsulfanylbutanoate
SMILESCOC(=O)C(O)C(C)SC
InChIInChI=1S/C6H12O3S/c1-4(10-3)5(7)6(8)9-2/h4-5,7H,1-3H3
InChIKeySORCBXXRKLOEED-UHFFFAOYSA-N
MW164.23 g/mol
LogP0.27
Rot. Bonds3

About methyl 2-hydroxy-3-methylsulfanylbutanoate

methyl 2-hydroxy-3-methylsulfanylbutanoate (PubChem CID 151880795) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is methyl 2-hydroxy-3-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-methylsulfanylbutanoate
PubChem CID151880795
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Namemethyl 2-hydroxy-3-methylsulfanylbutanoate
SMILESCOC(=O)C(O)C(C)SC
InChIInChI=1S/C6H12O3S/c1-4(10-3)5(7)6(8)9-2/h4-5,7H,1-3H3
InChIKeySORCBXXRKLOEED-UHFFFAOYSA-N
XLogP0.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-methylsulfanylbutanoate?
The IUPAC name of methyl 2-hydroxy-3-methylsulfanylbutanoate (CID 151880795) is methyl 2-hydroxy-3-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-hydroxy-3-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-hydroxy-3-methylsulfanylbutanoate is COC(=O)C(O)C(C)SC.
What is the InChIKey of methyl 2-hydroxy-3-methylsulfanylbutanoate?
The InChIKey is SORCBXXRKLOEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-4(10-3)5(7)6(8)9-2/h4-5,7H,1-3H3.
What are the key properties of methyl 2-hydroxy-3-methylsulfanylbutanoate?
methyl 2-hydroxy-3-methylsulfanylbutanoate has a molecular weight of 164.23 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-methylsulfanylbutanoate is sourced from PubChem (CID 151880795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).