propyl 2-hydroxy-4-methylsulfanylbutanoate

C8H16O3S — CID 10058414

IUPACpropyl 2-hydroxy-4-methylsulfanylbutanoate
SMILESCCCOC(=O)C(O)CCSC
InChIInChI=1S/C8H16O3S/c1-3-5-11-8(10)7(9)4-6-12-2/h7,9H,3-6H2,1-2H3
InChIKeyGIHCMPGCPVSFJM-UHFFFAOYSA-N
MW192.28 g/mol
LogP1.05
Rot. Bonds6

About propyl 2-hydroxy-4-methylsulfanylbutanoate

propyl 2-hydroxy-4-methylsulfanylbutanoate (PubChem CID 10058414) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is propyl 2-hydroxy-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namepropyl 2-hydroxy-4-methylsulfanylbutanoate
PubChem CID10058414
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Namepropyl 2-hydroxy-4-methylsulfanylbutanoate
SMILESCCCOC(=O)C(O)CCSC
InChIInChI=1S/C8H16O3S/c1-3-5-11-8(10)7(9)4-6-12-2/h7,9H,3-6H2,1-2H3
InChIKeyGIHCMPGCPVSFJM-UHFFFAOYSA-N
XLogP1.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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 propyl 2-hydroxy-4-methylsulfanylbutanoate?
The IUPAC name of propyl 2-hydroxy-4-methylsulfanylbutanoate (CID 10058414) is propyl 2-hydroxy-4-methylsulfanylbutanoate.
What is the SMILES notation for propyl 2-hydroxy-4-methylsulfanylbutanoate?
The canonical SMILES for propyl 2-hydroxy-4-methylsulfanylbutanoate is CCCOC(=O)C(O)CCSC.
What is the InChIKey of propyl 2-hydroxy-4-methylsulfanylbutanoate?
The InChIKey is GIHCMPGCPVSFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S/c1-3-5-11-8(10)7(9)4-6-12-2/h7,9H,3-6H2,1-2H3.
What are the key properties of propyl 2-hydroxy-4-methylsulfanylbutanoate?
propyl 2-hydroxy-4-methylsulfanylbutanoate has a molecular weight of 192.28 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-hydroxy-4-methylsulfanylbutanoate is sourced from PubChem (CID 10058414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).