3-(1-cyanoethylsulfanyl)butanoic acid

C7H11NO2S — CID 66137163

IUPAC3-(1-cyanoethylsulfanyl)butanoic acid
SMILESCC(C#N)SC(C)CC(=O)O
InChIInChI=1S/C7H11NO2S/c1-5(3-7(9)10)11-6(2)4-8/h5-6H,3H2,1-2H3,(H,9,10)
InChIKeyBVKBQGQMNLMLPD-UHFFFAOYSA-N
MW173.24 g/mol
LogP1.49
Rot. Bonds4

About 3-(1-cyanoethylsulfanyl)butanoic acid

3-(1-cyanoethylsulfanyl)butanoic acid (PubChem CID 66137163) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is 3-(1-cyanoethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name3-(1-cyanoethylsulfanyl)butanoic acid
PubChem CID66137163
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Name3-(1-cyanoethylsulfanyl)butanoic acid
SMILESCC(C#N)SC(C)CC(=O)O
InChIInChI=1S/C7H11NO2S/c1-5(3-7(9)10)11-6(2)4-8/h5-6H,3H2,1-2H3,(H,9,10)
InChIKeyBVKBQGQMNLMLPD-UHFFFAOYSA-N
XLogP1.49
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Thiocyanobutyric acid
CID 21526287
2-[(3-Cyanopropyl)sulfanyl]acetic acid
CID 16769050
2-(1-Cyanoethylsulfanyl)butanoic acid
CID 19078193
3-Acetylthio-2-cyanomethylpropanoic acid
CID 20344450
3-(2-Cyanoethylthio)propionic acid
CID 20525116
2-(Cyanomethylsulfanyl)propanoic acid
CID 24693505
3-(Cyanomethylsulfanyl)propanoic acid
CID 24708056
4-(2-Cyanoethylsulfanyl)butanoic acid
CID 53829383
2-(1-Cyanopropylsulfanyl)acetic acid
CID 61696738
2-(Cyanomethylsulfanyl)butanoic acid
CID 82180605
4-(Cyanomethylsulfanyl)butanoic acid
CID 82180884
2-Cyano-2-methyl-3-methylsulfanyl-propanoic acid
CID 86662610

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyanoethylsulfanyl)butanoic acid?
The IUPAC name of 3-(1-cyanoethylsulfanyl)butanoic acid (CID 66137163) is 3-(1-cyanoethylsulfanyl)butanoic acid.
What is the SMILES notation for 3-(1-cyanoethylsulfanyl)butanoic acid?
The canonical SMILES for 3-(1-cyanoethylsulfanyl)butanoic acid is CC(C#N)SC(C)CC(=O)O.
What is the InChIKey of 3-(1-cyanoethylsulfanyl)butanoic acid?
The InChIKey is BVKBQGQMNLMLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-5(3-7(9)10)11-6(2)4-8/h5-6H,3H2,1-2H3,(H,9,10).
What are the key properties of 3-(1-cyanoethylsulfanyl)butanoic acid?
3-(1-cyanoethylsulfanyl)butanoic acid has a molecular weight of 173.24 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyanoethylsulfanyl)butanoic acid is sourced from PubChem (CID 66137163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).