2-cyano-3,3-bis(formazan-3-ylsulfanyl)prop-2-enoic acid

C6H7N9O2S2 — CID 174433726

IUPAC2-cyano-3,3-bis(formazan-3-ylsulfanyl)prop-2-enoic acid
SMILES[H]/N=N/C(=NN)SC(SC(=NN)/N=N/[H])=C(C#N)C(=O)O
InChIInChI=1S/C6H7N9O2S2/c7-1-2(3(16)17)4(18-5(12-8)13-9)19-6(14-10)15-11/h8,10H,9,11H2,(H,16,17)/b4-2?,12-8+,13-5?,14-10+,15-6?
InChIKeyFLTJAPLWSJWVEP-QCBRNAIRSA-N
MW301.32 g/mol
LogP0.79
Rot. Bonds3

About 2-cyano-3,3-bis(formazan-3-ylsulfanyl)prop-2-enoic acid

2-cyano-3,3-bis(formazan-3-ylsulfanyl)prop-2-enoic acid (PubChem CID 174433726) has the molecular formula C6H7N9O2S2 and a molecular weight of 301.32 g/mol. Its IUPAC name is 2-cyano-3,3-bis(formazan-3-ylsulfanyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3,3-bis(formazan-3-ylsulfanyl)prop-2-enoic acid
PubChem CID174433726
Molecular FormulaC6H7N9O2S2
Molecular Weight301.32 g/mol
Exact Mass301.02
IUPAC Name2-cyano-3,3-bis(formazan-3-ylsulfanyl)prop-2-enoic acid
SMILES[H]/N=N/C(=NN)SC(SC(=NN)/N=N/[H])=C(C#N)C(=O)O
InChIInChI=1S/C6H7N9O2S2/c7-1-2(3(16)17)4(18-5(12-8)13-9)19-6(14-10)15-11/h8,10H,9,11H2,(H,16,17)/b4-2?,12-8+,13-5?,14-10+,15-6?
InChIKeyFLTJAPLWSJWVEP-QCBRNAIRSA-N
XLogP0.79
TPSA210.27 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-methylsulfanylbut-2-enoic acid
CID 154271821
2-cyano-3,3-bis(ethylsulfanyl)prop-2-enoic acid
CID 172763710
selenocarbazone
CID 88829334
[2-(formazan-3-ylsulfanylmethyl)-4-methyl-2-(2-methylpropyl)pentyl] N'-amino-N-iminocarbamimidothioate
CID 174375098
2-cyano-5-methylsulfanyl-3-(2-methylsulfanylethyl)pent-2-enoic acid
CID 174464302
2,3-dicyanobut-2-enoic acid
CID 172783175
(E)-2-cyano-3-ethylhex-2-enoic acid
CID 130430300
2-cyano-5-methyl-3-propylhex-2-enoic acid
CID 173257951
2-cyano-1-iminoguanidine
CID 54021444
(2Z)-2,3-dicyanopenta-2,4-dienoic acid
CID 87450183
(2-cyclohexyl-3-formazan-3-ylsulfanylpropyl) N'-amino-N-iminocarbamimidothioate
CID 174388118
(E)-3-amino-2-cyano-3-phenylprop-2-enoic acid
CID 66601927

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3,3-bis(formazan-3-ylsulfanyl)prop-2-enoic acid?
The IUPAC name of 2-cyano-3,3-bis(formazan-3-ylsulfanyl)prop-2-enoic acid (CID 174433726) is 2-cyano-3,3-bis(formazan-3-ylsulfanyl)prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3,3-bis(formazan-3-ylsulfanyl)prop-2-enoic acid?
The canonical SMILES for 2-cyano-3,3-bis(formazan-3-ylsulfanyl)prop-2-enoic acid is [H]/N=N/C(=NN)SC(SC(=NN)/N=N/[H])=C(C#N)C(=O)O.
What is the InChIKey of 2-cyano-3,3-bis(formazan-3-ylsulfanyl)prop-2-enoic acid?
The InChIKey is FLTJAPLWSJWVEP-QCBRNAIRSA-N. The full InChI is InChI=1S/C6H7N9O2S2/c7-1-2(3(16)17)4(18-5(12-8)13-9)19-6(14-10)15-11/h8,10H,9,11H2,(H,16,17)/b4-2?,12-8+,13-5?,14-10+,15-6?.
What are the key properties of 2-cyano-3,3-bis(formazan-3-ylsulfanyl)prop-2-enoic acid?
2-cyano-3,3-bis(formazan-3-ylsulfanyl)prop-2-enoic acid has a molecular weight of 301.32 g/mol, XLogP of 0.79, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3,3-bis(formazan-3-ylsulfanyl)prop-2-enoic acid is sourced from PubChem (CID 174433726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).