2-(cyanomethylsulfanyl)butanoic acid

C6H9NO2S — CID 82180605

IUPAC2-(cyanomethylsulfanyl)butanoic acid
SMILESCCC(SCC#N)C(=O)O
InChIInChI=1S/C6H9NO2S/c1-2-5(6(8)9)10-4-3-7/h5H,2,4H2,1H3,(H,8,9)
InChIKeyMDLSKNLBVHUKOY-UHFFFAOYSA-N
MW159.21 g/mol
LogP1.11
Rot. Bonds4

About 2-(cyanomethylsulfanyl)butanoic acid

2-(cyanomethylsulfanyl)butanoic acid (PubChem CID 82180605) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)butanoic acid
PubChem CID82180605
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC Name2-(cyanomethylsulfanyl)butanoic acid
SMILESCCC(SCC#N)C(=O)O
InChIInChI=1S/C6H9NO2S/c1-2-5(6(8)9)10-4-3-7/h5H,2,4H2,1H3,(H,8,9)
InChIKeyMDLSKNLBVHUKOY-UHFFFAOYSA-N
XLogP1.11
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)butanoic acid?
The IUPAC name of 2-(cyanomethylsulfanyl)butanoic acid (CID 82180605) is 2-(cyanomethylsulfanyl)butanoic acid.
What is the SMILES notation for 2-(cyanomethylsulfanyl)butanoic acid?
The canonical SMILES for 2-(cyanomethylsulfanyl)butanoic acid is CCC(SCC#N)C(=O)O.
What is the InChIKey of 2-(cyanomethylsulfanyl)butanoic acid?
The InChIKey is MDLSKNLBVHUKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2S/c1-2-5(6(8)9)10-4-3-7/h5H,2,4H2,1H3,(H,8,9).
What are the key properties of 2-(cyanomethylsulfanyl)butanoic acid?
2-(cyanomethylsulfanyl)butanoic acid has a molecular weight of 159.21 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)butanoic acid is sourced from PubChem (CID 82180605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).