3-methanehydrazonoylsulfanylprop-2-enoic acid

C4H6N2O2S — CID 70198948

IUPAC3-methanehydrazonoylsulfanylprop-2-enoic acid
SMILESNN=CSC=CC(=O)O
InChIInChI=1S/C4H6N2O2S/c5-6-3-9-2-1-4(7)8/h1-3H,5H2,(H,7,8)
InChIKeyBGVIKVWTQKIENJ-UHFFFAOYSA-N
MW146.17 g/mol
LogP0.22
Rot. Bonds3

About 3-methanehydrazonoylsulfanylprop-2-enoic acid

3-methanehydrazonoylsulfanylprop-2-enoic acid (PubChem CID 70198948) has the molecular formula C4H6N2O2S and a molecular weight of 146.17 g/mol. Its IUPAC name is 3-methanehydrazonoylsulfanylprop-2-enoic acid.

Molecular Properties

Compound Name3-methanehydrazonoylsulfanylprop-2-enoic acid
PubChem CID70198948
Molecular FormulaC4H6N2O2S
Molecular Weight146.17 g/mol
Exact Mass146.01
IUPAC Name3-methanehydrazonoylsulfanylprop-2-enoic acid
SMILESNN=CSC=CC(=O)O
InChIInChI=1S/C4H6N2O2S/c5-6-3-9-2-1-4(7)8/h1-3H,5H2,(H,7,8)
InChIKeyBGVIKVWTQKIENJ-UHFFFAOYSA-N
XLogP0.22
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.17
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-methanehydrazonoylsulfanylprop-2-enoic acid
CID 87426163
(E)-3-methylsulfanylprop-2-enoic acid
CID 6441475
bis((E)-but-2-enedioic acid);hydrazine
CID 174490734
(Z)-4-amino-4-oxobut-2-enoic acid;hydrate
CID 88673032
4-amino-4-oxobut-2-enoic acid;azane
CID 173246306
3-(4-aminophenyl)sulfanylprop-2-enoic acid
CID 79889344
(Z)-3-acetylsulfanylprop-2-enoic acid
CID 86746379
(Z)-but-2-enedioic acid;gold
CID 174837134
but-2-enedioic acid;dihydrate
CID 76541248
azane;bis((E)-but-2-enedioic acid)
CID 87996706
(Z)-but-2-enedioic acid;manganese
CID 87121555
tris(but-2-enedioic acid);hydrate
CID 173409563

Frequently Asked Questions

What is the IUPAC name of 3-methanehydrazonoylsulfanylprop-2-enoic acid?
The IUPAC name of 3-methanehydrazonoylsulfanylprop-2-enoic acid (CID 70198948) is 3-methanehydrazonoylsulfanylprop-2-enoic acid.
What is the SMILES notation for 3-methanehydrazonoylsulfanylprop-2-enoic acid?
The canonical SMILES for 3-methanehydrazonoylsulfanylprop-2-enoic acid is NN=CSC=CC(=O)O.
What is the InChIKey of 3-methanehydrazonoylsulfanylprop-2-enoic acid?
The InChIKey is BGVIKVWTQKIENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O2S/c5-6-3-9-2-1-4(7)8/h1-3H,5H2,(H,7,8).
What are the key properties of 3-methanehydrazonoylsulfanylprop-2-enoic acid?
3-methanehydrazonoylsulfanylprop-2-enoic acid has a molecular weight of 146.17 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methanehydrazonoylsulfanylprop-2-enoic acid is sourced from PubChem (CID 70198948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).