2-cyanato-4-ethylsulfanylbutanoic acid

C7H11NO3S — CID 146514055

IUPAC2-cyanato-4-ethylsulfanylbutanoic acid
SMILESCCSCCC(OC#N)C(=O)O
InChIInChI=1S/C7H11NO3S/c1-2-12-4-3-6(7(9)10)11-5-8/h6H,2-4H2,1H3,(H,9,10)
InChIKeyCTVINDVJHVPTNZ-UHFFFAOYSA-N
MW189.24 g/mol
LogP1.08
Rot. Bonds6

About 2-cyanato-4-ethylsulfanylbutanoic acid

2-cyanato-4-ethylsulfanylbutanoic acid (PubChem CID 146514055) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is 2-cyanato-4-ethylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-cyanato-4-ethylsulfanylbutanoic acid
PubChem CID146514055
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC Name2-cyanato-4-ethylsulfanylbutanoic acid
SMILESCCSCCC(OC#N)C(=O)O
InChIInChI=1S/C7H11NO3S/c1-2-12-4-3-6(7(9)10)11-5-8/h6H,2-4H2,1H3,(H,9,10)
InChIKeyCTVINDVJHVPTNZ-UHFFFAOYSA-N
XLogP1.08
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyanatooctanoic acid
CID 146513999
2-(2-ethylsulfanylethyl)propanedioic acid
CID 87754532
5-ethylsulfanyl-2-hydroxypentanoic acid
CID 87148073
2-(2-cyanato-4-methylsulfanylbutanoyl)oxyethyl 2-cyanato-4-methylsulfanylbutanoate
CID 146513939
(2S,5R)-2,5-bis(3-ethylsulfanylpropyl)hexanedioic acid
CID 92532678
bis(2-aminoacetic acid);(2S)-2-amino-4-ethylsulfanylbutanoic acid
CID 87886710
2-(1-carboxy-3-ethylsulfanylpropoxy)carbonyl-2-hydroxy-3-methylbutanedioic acid
CID 87754660
ethyl 5-ethylsulfanyl-3-hydroxy-2-propylpentanoate
CID 116505049
(2S)-2-(chloroamino)-4-ethylsulfanylbutanoic acid
CID 150236814
2-amino-5-ethylsulfanyl-3-hydroxypentanoic acid
CID 116504445
(2S)-2-amino-4-ethylsulfanylbutanoic acid;(2S)-2-aminopentanoic acid
CID 122574248
(2S)-4-ethylsulfanyl-2-(methylamino)butanoic acid;sulfane;hydrochloride
CID 173356082

Frequently Asked Questions

What is the IUPAC name of 2-cyanato-4-ethylsulfanylbutanoic acid?
The IUPAC name of 2-cyanato-4-ethylsulfanylbutanoic acid (CID 146514055) is 2-cyanato-4-ethylsulfanylbutanoic acid.
What is the SMILES notation for 2-cyanato-4-ethylsulfanylbutanoic acid?
The canonical SMILES for 2-cyanato-4-ethylsulfanylbutanoic acid is CCSCCC(OC#N)C(=O)O.
What is the InChIKey of 2-cyanato-4-ethylsulfanylbutanoic acid?
The InChIKey is CTVINDVJHVPTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3S/c1-2-12-4-3-6(7(9)10)11-5-8/h6H,2-4H2,1H3,(H,9,10).
What are the key properties of 2-cyanato-4-ethylsulfanylbutanoic acid?
2-cyanato-4-ethylsulfanylbutanoic acid has a molecular weight of 189.24 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanato-4-ethylsulfanylbutanoic acid is sourced from PubChem (CID 146514055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).