ethyl (Z)-2-amino-3-aminosulfanylbut-2-enoate

C6H12N2O2S — CID 164861592

IUPACethyl (Z)-2-amino-3-aminosulfanylbut-2-enoate
SMILESCCOC(=O)/C(N)=C(\C)SN
InChIInChI=1S/C6H12N2O2S/c1-3-10-6(9)5(7)4(2)11-8/h3,7-8H2,1-2H3/b5-4-
InChIKeyKEFINVVJFTZWQM-PLNGDYQASA-N
MW176.24 g/mol
LogP0.35
Rot. Bonds3

About ethyl (Z)-2-amino-3-aminosulfanylbut-2-enoate

ethyl (Z)-2-amino-3-aminosulfanylbut-2-enoate (PubChem CID 164861592) has the molecular formula C6H12N2O2S and a molecular weight of 176.24 g/mol. Its IUPAC name is ethyl (Z)-2-amino-3-aminosulfanylbut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-amino-3-aminosulfanylbut-2-enoate
PubChem CID164861592
Molecular FormulaC6H12N2O2S
Molecular Weight176.24 g/mol
Exact Mass176.06
IUPAC Nameethyl (Z)-2-amino-3-aminosulfanylbut-2-enoate
SMILESCCOC(=O)/C(N)=C(\C)SN
InChIInChI=1S/C6H12N2O2S/c1-3-10-6(9)5(7)4(2)11-8/h3,7-8H2,1-2H3/b5-4-
InChIKeyKEFINVVJFTZWQM-PLNGDYQASA-N
XLogP0.35
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

bis(ethyl 2-amino-3-methylbut-2-enoate);sulfuric acid
CID 174852993
diethyl 2-amino-3-chlorobut-2-enedioate
CID 71341053
ethyl 2-oxo(213C)propanoate
CID 71309469
CID 159370772
CID 159370772
ethyl (Z)-3-methoxy-2-methyl-3-methylsulfanylprop-2-enoate
CID 10932242
ethyl (Z)-2,3-diamino-3-(methylamino)prop-2-enoate
CID 89294285
diethyl oxalate;ethyl acetate
CID 160900883
CID 159689459
CID 159689459
ethyl 2-methylprop-2-enoate
CID 130475774
ethyl carbamate;bis(2-methylprop-1-ene)
CID 159122273
(E)-4-ethoxy-2,3-dimethyl-4-oxobut-2-enoic acid;hydrochloride
CID 88651089
sodium ethyl 2-methylprop-2-enoate
CID 23346885

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-amino-3-aminosulfanylbut-2-enoate?
The IUPAC name of ethyl (Z)-2-amino-3-aminosulfanylbut-2-enoate (CID 164861592) is ethyl (Z)-2-amino-3-aminosulfanylbut-2-enoate.
What is the SMILES notation for ethyl (Z)-2-amino-3-aminosulfanylbut-2-enoate?
The canonical SMILES for ethyl (Z)-2-amino-3-aminosulfanylbut-2-enoate is CCOC(=O)/C(N)=C(\C)SN.
What is the InChIKey of ethyl (Z)-2-amino-3-aminosulfanylbut-2-enoate?
The InChIKey is KEFINVVJFTZWQM-PLNGDYQASA-N. The full InChI is InChI=1S/C6H12N2O2S/c1-3-10-6(9)5(7)4(2)11-8/h3,7-8H2,1-2H3/b5-4-.
What are the key properties of ethyl (Z)-2-amino-3-aminosulfanylbut-2-enoate?
ethyl (Z)-2-amino-3-aminosulfanylbut-2-enoate has a molecular weight of 176.24 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-amino-3-aminosulfanylbut-2-enoate is sourced from PubChem (CID 164861592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).