3-methyl-2-methylsulfanylbutanoic acid

C6H12O2S — CID 59083681

IUPAC3-methyl-2-methylsulfanylbutanoic acid
SMILESCSC(C(=O)O)C(C)C
InChIInChI=1S/C6H12O2S/c1-4(2)5(9-3)6(7)8/h4-5H,1-3H3,(H,7,8)
InChIKeyGOOVJDJKUPKFBP-UHFFFAOYSA-N
MW148.23 g/mol
LogP1.46
Rot. Bonds3

About 3-methyl-2-methylsulfanylbutanoic acid

3-methyl-2-methylsulfanylbutanoic acid (PubChem CID 59083681) has the molecular formula C6H12O2S and a molecular weight of 148.23 g/mol. Its IUPAC name is 3-methyl-2-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name3-methyl-2-methylsulfanylbutanoic acid
PubChem CID59083681
Molecular FormulaC6H12O2S
Molecular Weight148.23 g/mol
Exact Mass148.06
IUPAC Name3-methyl-2-methylsulfanylbutanoic acid
SMILESCSC(C(=O)O)C(C)C
InChIInChI=1S/C6H12O2S/c1-4(2)5(9-3)6(7)8/h4-5H,1-3H3,(H,7,8)
InChIKeyGOOVJDJKUPKFBP-UHFFFAOYSA-N
XLogP1.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-methylsulfanylbutanoic acid?
The IUPAC name of 3-methyl-2-methylsulfanylbutanoic acid (CID 59083681) is 3-methyl-2-methylsulfanylbutanoic acid.
What is the SMILES notation for 3-methyl-2-methylsulfanylbutanoic acid?
The canonical SMILES for 3-methyl-2-methylsulfanylbutanoic acid is CSC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-methylsulfanylbutanoic acid?
The InChIKey is GOOVJDJKUPKFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S/c1-4(2)5(9-3)6(7)8/h4-5H,1-3H3,(H,7,8).
What are the key properties of 3-methyl-2-methylsulfanylbutanoic acid?
3-methyl-2-methylsulfanylbutanoic acid has a molecular weight of 148.23 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-methylsulfanylbutanoic acid is sourced from PubChem (CID 59083681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).