3-(2-cyanoethylsulfanyl)propanoic acid

C6H9NO2S — CID 20525116

IUPAC3-(2-cyanoethylsulfanyl)propanoic acid
SMILESN#CCCSCCC(=O)O
InChIInChI=1S/C6H9NO2S/c7-3-1-4-10-5-2-6(8)9/h1-2,4-5H2,(H,8,9)
InChIKeyFSUAXMDVWPYNNS-UHFFFAOYSA-N
MW159.21 g/mol
LogP1.11
Rot. Bonds5

About 3-(2-cyanoethylsulfanyl)propanoic acid

3-(2-cyanoethylsulfanyl)propanoic acid (PubChem CID 20525116) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is 3-(2-cyanoethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-(2-cyanoethylsulfanyl)propanoic acid
PubChem CID20525116
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC Name3-(2-cyanoethylsulfanyl)propanoic acid
SMILESN#CCCSCCC(=O)O
InChIInChI=1S/C6H9NO2S/c7-3-1-4-10-5-2-6(8)9/h1-2,4-5H2,(H,8,9)
InChIKeyFSUAXMDVWPYNNS-UHFFFAOYSA-N
XLogP1.11
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

sodium;3-(2-carboxyethylsulfanyl)propanoic acid;hydride
CID 173005552
3-(2-carboxyethylsulfanyl)propanoic acid;2-sulfanylacetic acid
CID 174828911
carbamic acid;3-cyanopropanoic acid
CID 175385883
3-(2-cyanoethylsulfanyl)propanenitrile;thiourea
CID 161135172
3-(hydroxymethylsulfanyl)propanoic acid
CID 54452480
3-(2-carboxysulfanylethylsulfanyl)propanoic acid
CID 19020194
sodium 3-(2-carboxyethylsulfanyl)propanoate
CID 23662145
3-(2-carboxyethylsulfanyl)propanoic acid;octadecane
CID 160878181
3-(3-methylbut-3-enylsulfanyl)propanoic acid
CID 114471335
butanedioic acid;oxalonitrile
CID 175322559
3-(2-methoxyethylsulfanyl)propanoic acid
CID 24706502
1-(2-cyanoethylsulfanyl)propan-2-ylcarbamic acid
CID 130237273

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanoethylsulfanyl)propanoic acid?
The IUPAC name of 3-(2-cyanoethylsulfanyl)propanoic acid (CID 20525116) is 3-(2-cyanoethylsulfanyl)propanoic acid.
What is the SMILES notation for 3-(2-cyanoethylsulfanyl)propanoic acid?
The canonical SMILES for 3-(2-cyanoethylsulfanyl)propanoic acid is N#CCCSCCC(=O)O.
What is the InChIKey of 3-(2-cyanoethylsulfanyl)propanoic acid?
The InChIKey is FSUAXMDVWPYNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2S/c7-3-1-4-10-5-2-6(8)9/h1-2,4-5H2,(H,8,9).
What are the key properties of 3-(2-cyanoethylsulfanyl)propanoic acid?
3-(2-cyanoethylsulfanyl)propanoic acid has a molecular weight of 159.21 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanoethylsulfanyl)propanoic acid is sourced from PubChem (CID 20525116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).