tert-butyl 2-hydroxy-4-methylsulfanylbutanoate

C9H18O3S — CID 10013226

IUPACtert-butyl 2-hydroxy-4-methylsulfanylbutanoate
SMILESCSCCC(O)C(=O)OC(C)(C)C
InChIInChI=1S/C9H18O3S/c1-9(2,3)12-8(11)7(10)5-6-13-4/h7,10H,5-6H2,1-4H3
InChIKeySJDJLUYQFVZNAU-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.44
Rot. Bonds4

About tert-butyl 2-hydroxy-4-methylsulfanylbutanoate

tert-butyl 2-hydroxy-4-methylsulfanylbutanoate (PubChem CID 10013226) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is tert-butyl 2-hydroxy-4-methylsulfanylbutanoate.

Molecular Properties

Compound Nametert-butyl 2-hydroxy-4-methylsulfanylbutanoate
PubChem CID10013226
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Nametert-butyl 2-hydroxy-4-methylsulfanylbutanoate
SMILESCSCCC(O)C(=O)OC(C)(C)C
InChIInChI=1S/C9H18O3S/c1-9(2,3)12-8(11)7(10)5-6-13-4/h7,10H,5-6H2,1-4H3
InChIKeySJDJLUYQFVZNAU-UHFFFAOYSA-N
XLogP1.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-hydroxy-4-methylsulfanylbutanoate?
The IUPAC name of tert-butyl 2-hydroxy-4-methylsulfanylbutanoate (CID 10013226) is tert-butyl 2-hydroxy-4-methylsulfanylbutanoate.
What is the SMILES notation for tert-butyl 2-hydroxy-4-methylsulfanylbutanoate?
The canonical SMILES for tert-butyl 2-hydroxy-4-methylsulfanylbutanoate is CSCCC(O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-hydroxy-4-methylsulfanylbutanoate?
The InChIKey is SJDJLUYQFVZNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-9(2,3)12-8(11)7(10)5-6-13-4/h7,10H,5-6H2,1-4H3.
What are the key properties of tert-butyl 2-hydroxy-4-methylsulfanylbutanoate?
tert-butyl 2-hydroxy-4-methylsulfanylbutanoate has a molecular weight of 206.31 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-hydroxy-4-methylsulfanylbutanoate is sourced from PubChem (CID 10013226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).