4-methyl-2-(1-methylsulfanylethyl)pentanoic acid

C9H18O2S — CID 23166110

IUPAC4-methyl-2-(1-methylsulfanylethyl)pentanoic acid
SMILESCSC(C)C(CC(C)C)C(=O)O
InChIInChI=1S/C9H18O2S/c1-6(2)5-8(9(10)11)7(3)12-4/h6-8H,5H2,1-4H3,(H,10,11)
InChIKeyJMQAUKVSYFYPKJ-UHFFFAOYSA-N
MW190.31 g/mol
LogP2.48
Rot. Bonds5

About 4-methyl-2-(1-methylsulfanylethyl)pentanoic acid

4-methyl-2-(1-methylsulfanylethyl)pentanoic acid (PubChem CID 23166110) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is 4-methyl-2-(1-methylsulfanylethyl)pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-(1-methylsulfanylethyl)pentanoic acid
PubChem CID23166110
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Name4-methyl-2-(1-methylsulfanylethyl)pentanoic acid
SMILESCSC(C)C(CC(C)C)C(=O)O
InChIInChI=1S/C9H18O2S/c1-6(2)5-8(9(10)11)7(3)12-4/h6-8H,5H2,1-4H3,(H,10,11)
InChIKeyJMQAUKVSYFYPKJ-UHFFFAOYSA-N
XLogP2.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(1-methylsulfanylethyl)pentanoic acid?
The IUPAC name of 4-methyl-2-(1-methylsulfanylethyl)pentanoic acid (CID 23166110) is 4-methyl-2-(1-methylsulfanylethyl)pentanoic acid.
What is the SMILES notation for 4-methyl-2-(1-methylsulfanylethyl)pentanoic acid?
The canonical SMILES for 4-methyl-2-(1-methylsulfanylethyl)pentanoic acid is CSC(C)C(CC(C)C)C(=O)O.
What is the InChIKey of 4-methyl-2-(1-methylsulfanylethyl)pentanoic acid?
The InChIKey is JMQAUKVSYFYPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-6(2)5-8(9(10)11)7(3)12-4/h6-8H,5H2,1-4H3,(H,10,11).
What are the key properties of 4-methyl-2-(1-methylsulfanylethyl)pentanoic acid?
4-methyl-2-(1-methylsulfanylethyl)pentanoic acid has a molecular weight of 190.31 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(1-methylsulfanylethyl)pentanoic acid is sourced from PubChem (CID 23166110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).