propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate

C8H16O3S — CID 10130325

IUPACpropan-2-yl 2-hydroxy-4-methylsulfanylbutanoate
SMILESCSCCC(O)C(=O)OC(C)C
InChIInChI=1S/C8H16O3S/c1-6(2)11-8(10)7(9)4-5-12-3/h6-7,9H,4-5H2,1-3H3
InChIKeyHTDCLHZBSWMJGI-UHFFFAOYSA-N
MW192.28 g/mol
LogP1.05
Rot. Bonds5

About propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate

propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate (PubChem CID 10130325) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-hydroxy-4-methylsulfanylbutanoate
PubChem CID10130325
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Namepropan-2-yl 2-hydroxy-4-methylsulfanylbutanoate
SMILESCSCCC(O)C(=O)OC(C)C
InChIInChI=1S/C8H16O3S/c1-6(2)11-8(10)7(9)4-5-12-3/h6-7,9H,4-5H2,1-3H3
InChIKeyHTDCLHZBSWMJGI-UHFFFAOYSA-N
XLogP1.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate?
The IUPAC name of propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate (CID 10130325) is propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate.
What is the SMILES notation for propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate?
The canonical SMILES for propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate is CSCCC(O)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate?
The InChIKey is HTDCLHZBSWMJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S/c1-6(2)11-8(10)7(9)4-5-12-3/h6-7,9H,4-5H2,1-3H3.
What are the key properties of propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate?
propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate has a molecular weight of 192.28 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate is sourced from PubChem (CID 10130325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).