3-methyl-4-methylsulfanylbutanoic acid

C6H12O2S — CID 59946362

IUPAC3-methyl-4-methylsulfanylbutanoic acid
SMILESCSCC(C)CC(=O)O
InChIInChI=1S/C6H12O2S/c1-5(4-9-2)3-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChIKeyNGKWGIJYAVOQBT-UHFFFAOYSA-N
MW148.23 g/mol
LogP1.46
Rot. Bonds4

About 3-methyl-4-methylsulfanylbutanoic acid

3-methyl-4-methylsulfanylbutanoic acid (PubChem CID 59946362) has the molecular formula C6H12O2S and a molecular weight of 148.23 g/mol. Its IUPAC name is 3-methyl-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name3-methyl-4-methylsulfanylbutanoic acid
PubChem CID59946362
Molecular FormulaC6H12O2S
Molecular Weight148.23 g/mol
Exact Mass148.06
IUPAC Name3-methyl-4-methylsulfanylbutanoic acid
SMILESCSCC(C)CC(=O)O
InChIInChI=1S/C6H12O2S/c1-5(4-9-2)3-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChIKeyNGKWGIJYAVOQBT-UHFFFAOYSA-N
XLogP1.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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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Related Compounds

strontium;hydride;3-methylpentanedioic acid
CID 173490798
3-hydroxy-4-methylsulfanylbutanoic acid
CID 82771148
3-methyl-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]butanoic acid
CID 112662992
(3R)-5-amino-3-methyl-5-oxopentanoic acid
CID 55285544
(3R)-4-amino-3-methylbutanoic acid;hydrochloride
CID 87721123
4-amino-3-methylbutanoic acid;2-methylpropane
CID 143811203
3-hydroxy-4-(1-methylsulfanylpropan-2-ylamino)butanoic acid
CID 103266131
3-methylbutanoic acid
CID 20849036
3-methyl-4-nitrosobutanoic acid
CID 57071585
3-methylhexanedioic acid;dihydrobromide
CID 172737269
argon;3-methylbutanoic acid
CID 158006921
CID 87948469
CID 87948469

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-methylsulfanylbutanoic acid?
The IUPAC name of 3-methyl-4-methylsulfanylbutanoic acid (CID 59946362) is 3-methyl-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 3-methyl-4-methylsulfanylbutanoic acid?
The canonical SMILES for 3-methyl-4-methylsulfanylbutanoic acid is CSCC(C)CC(=O)O.
What is the InChIKey of 3-methyl-4-methylsulfanylbutanoic acid?
The InChIKey is NGKWGIJYAVOQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S/c1-5(4-9-2)3-6(7)8/h5H,3-4H2,1-2H3,(H,7,8).
What are the key properties of 3-methyl-4-methylsulfanylbutanoic acid?
3-methyl-4-methylsulfanylbutanoic acid has a molecular weight of 148.23 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 59946362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).