4-methoxy-2,4-dimethyl-2-methylsulfanylpentanoic acid

C9H18O3S — CID 114989365

IUPAC4-methoxy-2,4-dimethyl-2-methylsulfanylpentanoic acid
SMILESCOC(C)(C)CC(C)(SC)C(=O)O
InChIInChI=1S/C9H18O3S/c1-8(2,12-4)6-9(3,13-5)7(10)11/h6H2,1-5H3,(H,10,11)
InChIKeyPTEYXYGGEXSIHS-UHFFFAOYSA-N
MW206.31 g/mol
LogP2.01
Rot. Bonds5

About 4-methoxy-2,4-dimethyl-2-methylsulfanylpentanoic acid

4-methoxy-2,4-dimethyl-2-methylsulfanylpentanoic acid (PubChem CID 114989365) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 4-methoxy-2,4-dimethyl-2-methylsulfanylpentanoic acid.

Molecular Properties

Compound Name4-methoxy-2,4-dimethyl-2-methylsulfanylpentanoic acid
PubChem CID114989365
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name4-methoxy-2,4-dimethyl-2-methylsulfanylpentanoic acid
SMILESCOC(C)(C)CC(C)(SC)C(=O)O
InChIInChI=1S/C9H18O3S/c1-8(2,12-4)6-9(3,13-5)7(10)11/h6H2,1-5H3,(H,10,11)
InChIKeyPTEYXYGGEXSIHS-UHFFFAOYSA-N
XLogP2.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2,4-dimethyl-2-methylsulfanylpentanoic acid?
The IUPAC name of 4-methoxy-2,4-dimethyl-2-methylsulfanylpentanoic acid (CID 114989365) is 4-methoxy-2,4-dimethyl-2-methylsulfanylpentanoic acid.
What is the SMILES notation for 4-methoxy-2,4-dimethyl-2-methylsulfanylpentanoic acid?
The canonical SMILES for 4-methoxy-2,4-dimethyl-2-methylsulfanylpentanoic acid is COC(C)(C)CC(C)(SC)C(=O)O.
What is the InChIKey of 4-methoxy-2,4-dimethyl-2-methylsulfanylpentanoic acid?
The InChIKey is PTEYXYGGEXSIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-8(2,12-4)6-9(3,13-5)7(10)11/h6H2,1-5H3,(H,10,11).
What are the key properties of 4-methoxy-2,4-dimethyl-2-methylsulfanylpentanoic acid?
4-methoxy-2,4-dimethyl-2-methylsulfanylpentanoic acid has a molecular weight of 206.31 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2,4-dimethyl-2-methylsulfanylpentanoic acid is sourced from PubChem (CID 114989365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).