2-(2-prop-2-enylsulfanylethyldiazenyl)propanoic acid

C8H14N2O2S — CID 56609593

IUPAC2-(2-prop-2-enylsulfanylethyldiazenyl)propanoic acid
SMILESC=CCSCC/N=N/C(C)C(=O)O
InChIInChI=1S/C8H14N2O2S/c1-3-5-13-6-4-9-10-7(2)8(11)12/h3,7H,1,4-6H2,2H3,(H,11,12)/b10-9+
InChIKeyMFECTZCDVNXNDD-MDZDMXLPSA-N
MW202.28 g/mol
LogP1.83
Rot. Bonds7

About 2-(2-prop-2-enylsulfanylethyldiazenyl)propanoic acid

2-(2-prop-2-enylsulfanylethyldiazenyl)propanoic acid (PubChem CID 56609593) has the molecular formula C8H14N2O2S and a molecular weight of 202.28 g/mol. Its IUPAC name is 2-(2-prop-2-enylsulfanylethyldiazenyl)propanoic acid.

Molecular Properties

Compound Name2-(2-prop-2-enylsulfanylethyldiazenyl)propanoic acid
PubChem CID56609593
Molecular FormulaC8H14N2O2S
Molecular Weight202.28 g/mol
Exact Mass202.08
IUPAC Name2-(2-prop-2-enylsulfanylethyldiazenyl)propanoic acid
SMILESC=CCSCC/N=N/C(C)C(=O)O
InChIInChI=1S/C8H14N2O2S/c1-3-5-13-6-4-9-10-7(2)8(11)12/h3,7H,1,4-6H2,2H3,(H,11,12)/b10-9+
InChIKeyMFECTZCDVNXNDD-MDZDMXLPSA-N
XLogP1.83
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-oxo-3-(2-prop-2-enylsulfanylethylamino)propanoic acid
CID 106433133
2-(heptyldiazenyl)propanoic acid
CID 54527680
N-(2-prop-2-enylsulfanylethyl)-2-sulfanylpropanamide
CID 106433479
4-methyl-2-(2-prop-2-enylsulfanylethylcarbamoylamino)pentanoic acid
CID 113363770
3-methyl-5-oxo-5-(2-prop-2-enylsulfanylethylamino)pentanoic acid
CID 106426614
2-[1-(2-prop-2-enylsulfanylethylcarbamoyl)azetidin-3-yl]propanoic acid
CID 106430852
3-methyl-N-(2-prop-2-enylsulfanylethyl)-2-sulfanylbutanamide
CID 106433485
3-prop-2-enylsulfanylprop-1-ene;urea
CID 174462951
3-(2-ethylsulfanylethylsulfanyl)prop-1-ene
CID 131107230
3-(ethylamino)-2-methyl-N-(2-prop-2-enylsulfanylethyl)propanamide
CID 106427513
(2R)-3-hydroxy-2-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid
CID 106430766
(2S,3S)-2-amino-3-methyl-N-(2-prop-2-enylsulfanylethyl)pentanamide
CID 103833010

Frequently Asked Questions

What is the IUPAC name of 2-(2-prop-2-enylsulfanylethyldiazenyl)propanoic acid?
The IUPAC name of 2-(2-prop-2-enylsulfanylethyldiazenyl)propanoic acid (CID 56609593) is 2-(2-prop-2-enylsulfanylethyldiazenyl)propanoic acid.
What is the SMILES notation for 2-(2-prop-2-enylsulfanylethyldiazenyl)propanoic acid?
The canonical SMILES for 2-(2-prop-2-enylsulfanylethyldiazenyl)propanoic acid is C=CCSCC/N=N/C(C)C(=O)O.
What is the InChIKey of 2-(2-prop-2-enylsulfanylethyldiazenyl)propanoic acid?
The InChIKey is MFECTZCDVNXNDD-MDZDMXLPSA-N. The full InChI is InChI=1S/C8H14N2O2S/c1-3-5-13-6-4-9-10-7(2)8(11)12/h3,7H,1,4-6H2,2H3,(H,11,12)/b10-9+.
What are the key properties of 2-(2-prop-2-enylsulfanylethyldiazenyl)propanoic acid?
2-(2-prop-2-enylsulfanylethyldiazenyl)propanoic acid has a molecular weight of 202.28 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-prop-2-enylsulfanylethyldiazenyl)propanoic acid is sourced from PubChem (CID 56609593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).