butanoic acid;2-methylsulfanylacetic acid;propanoic acid

C10H20O6S — CID 91435163

IUPACbutanoic acid;2-methylsulfanylacetic acid;propanoic acid
SMILESCCC(=O)O.CCCC(=O)O.CSCC(=O)O
InChIInChI=1S/C4H8O2.C3H6O2S.C3H6O2/c1-2-3-4(5)6;1-6-2-3(4)5;1-2-3(4)5/h2-3H2,1H3,(H,5,6);2H2,1H3,(H,4,5);2H2,1H3,(H,4,5)
InChIKeyDYGJDQHFYLSRSZ-UHFFFAOYSA-N
MW268.33 g/mol
LogP1.79
Rot. Bonds5

About butanoic acid;2-methylsulfanylacetic acid;propanoic acid

butanoic acid;2-methylsulfanylacetic acid;propanoic acid (PubChem CID 91435163) has the molecular formula C10H20O6S and a molecular weight of 268.33 g/mol. Its IUPAC name is butanoic acid;2-methylsulfanylacetic acid;propanoic acid.

Molecular Properties

Compound Namebutanoic acid;2-methylsulfanylacetic acid;propanoic acid
PubChem CID91435163
Molecular FormulaC10H20O6S
Molecular Weight268.33 g/mol
Exact Mass268.10
IUPAC Namebutanoic acid;2-methylsulfanylacetic acid;propanoic acid
SMILESCCC(=O)O.CCCC(=O)O.CSCC(=O)O
InChIInChI=1S/C4H8O2.C3H6O2S.C3H6O2/c1-2-3-4(5)6;1-6-2-3(4)5;1-2-3(4)5/h2-3H2,1H3,(H,5,6);2H2,1H3,(H,4,5);2H2,1H3,(H,4,5)
InChIKeyDYGJDQHFYLSRSZ-UHFFFAOYSA-N
XLogP1.79
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 87090666
butanoic acid;mercury
CID 87059277
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dialuminum;butanoic acid
CID 175897781
butanoic acid;copper
CID 57425269
CID 87408506
CID 87408506
butanoic acid;praseodymium
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azane;butanoic acid
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CID 88693438
CID 88693438
azane;butanoic acid
CID 173280540

Frequently Asked Questions

What is the IUPAC name of butanoic acid;2-methylsulfanylacetic acid;propanoic acid?
The IUPAC name of butanoic acid;2-methylsulfanylacetic acid;propanoic acid (CID 91435163) is butanoic acid;2-methylsulfanylacetic acid;propanoic acid.
What is the SMILES notation for butanoic acid;2-methylsulfanylacetic acid;propanoic acid?
The canonical SMILES for butanoic acid;2-methylsulfanylacetic acid;propanoic acid is CCC(=O)O.CCCC(=O)O.CSCC(=O)O.
What is the InChIKey of butanoic acid;2-methylsulfanylacetic acid;propanoic acid?
The InChIKey is DYGJDQHFYLSRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.C3H6O2S.C3H6O2/c1-2-3-4(5)6;1-6-2-3(4)5;1-2-3(4)5/h2-3H2,1H3,(H,5,6);2H2,1H3,(H,4,5);2H2,1H3,(H,4,5).
What are the key properties of butanoic acid;2-methylsulfanylacetic acid;propanoic acid?
butanoic acid;2-methylsulfanylacetic acid;propanoic acid has a molecular weight of 268.33 g/mol, XLogP of 1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;2-methylsulfanylacetic acid;propanoic acid is sourced from PubChem (CID 91435163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).