2-(2-hydroxy-4-methylsulfanylbutanoyl)oxy-4-methylsulfanylbutanoic acid

C10H18O5S2 — CID 57324490

IUPAC2-(2-hydroxy-4-methylsulfanylbutanoyl)oxy-4-methylsulfanylbutanoic acid
SMILESCSCCC(O)C(=O)OC(CCSC)C(=O)O
InChIInChI=1S/C10H18O5S2/c1-16-5-3-7(11)10(14)15-8(9(12)13)4-6-17-2/h7-8,11H,3-6H2,1-2H3,(H,12,13)
InChIKeyUKBUNDBJOITCQC-UHFFFAOYSA-N
MW282.38 g/mol
LogP0.85
Rot. Bonds9

About 2-(2-hydroxy-4-methylsulfanylbutanoyl)oxy-4-methylsulfanylbutanoic acid

2-(2-hydroxy-4-methylsulfanylbutanoyl)oxy-4-methylsulfanylbutanoic acid (PubChem CID 57324490) has the molecular formula C10H18O5S2 and a molecular weight of 282.38 g/mol. Its IUPAC name is 2-(2-hydroxy-4-methylsulfanylbutanoyl)oxy-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-(2-hydroxy-4-methylsulfanylbutanoyl)oxy-4-methylsulfanylbutanoic acid
PubChem CID57324490
Molecular FormulaC10H18O5S2
Molecular Weight282.38 g/mol
Exact Mass282.06
IUPAC Name2-(2-hydroxy-4-methylsulfanylbutanoyl)oxy-4-methylsulfanylbutanoic acid
SMILESCSCCC(O)C(=O)OC(CCSC)C(=O)O
InChIInChI=1S/C10H18O5S2/c1-16-5-3-7(11)10(14)15-8(9(12)13)4-6-17-2/h7-8,11H,3-6H2,1-2H3,(H,12,13)
InChIKeyUKBUNDBJOITCQC-UHFFFAOYSA-N
XLogP0.85
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-4-methylsulfanylbutanoyl)oxy-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-(2-hydroxy-4-methylsulfanylbutanoyl)oxy-4-methylsulfanylbutanoic acid (CID 57324490) is 2-(2-hydroxy-4-methylsulfanylbutanoyl)oxy-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-(2-hydroxy-4-methylsulfanylbutanoyl)oxy-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-(2-hydroxy-4-methylsulfanylbutanoyl)oxy-4-methylsulfanylbutanoic acid is CSCCC(O)C(=O)OC(CCSC)C(=O)O.
What is the InChIKey of 2-(2-hydroxy-4-methylsulfanylbutanoyl)oxy-4-methylsulfanylbutanoic acid?
The InChIKey is UKBUNDBJOITCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5S2/c1-16-5-3-7(11)10(14)15-8(9(12)13)4-6-17-2/h7-8,11H,3-6H2,1-2H3,(H,12,13).
What are the key properties of 2-(2-hydroxy-4-methylsulfanylbutanoyl)oxy-4-methylsulfanylbutanoic acid?
2-(2-hydroxy-4-methylsulfanylbutanoyl)oxy-4-methylsulfanylbutanoic acid has a molecular weight of 282.38 g/mol, XLogP of 0.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-4-methylsulfanylbutanoyl)oxy-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 57324490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).