S-[(Z)-1-amino-1-oxobut-2-en-2-yl] methanethioate

C5H7NO2S — CID 142844794

IUPACS-[(Z)-1-amino-1-oxobut-2-en-2-yl] methanethioate
SMILESC/C=C(\SC=O)C(N)=O
InChIInChI=1S/C5H7NO2S/c1-2-4(5(6)8)9-3-7/h2-3H,1H3,(H2,6,8)/b4-2-
InChIKeyINXLFPHTIRQKNG-RQOWECAXSA-N
MW145.18 g/mol
LogP0.30
Rot. Bonds3

About S-[(Z)-1-amino-1-oxobut-2-en-2-yl] methanethioate

S-[(Z)-1-amino-1-oxobut-2-en-2-yl] methanethioate (PubChem CID 142844794) has the molecular formula C5H7NO2S and a molecular weight of 145.18 g/mol. Its IUPAC name is S-[(Z)-1-amino-1-oxobut-2-en-2-yl] methanethioate.

Molecular Properties

Compound NameS-[(Z)-1-amino-1-oxobut-2-en-2-yl] methanethioate
PubChem CID142844794
Molecular FormulaC5H7NO2S
Molecular Weight145.18 g/mol
Exact Mass145.02
IUPAC NameS-[(Z)-1-amino-1-oxobut-2-en-2-yl] methanethioate
SMILESC/C=C(\SC=O)C(N)=O
InChIInChI=1S/C5H7NO2S/c1-2-4(5(6)8)9-3-7/h2-3H,1H3,(H2,6,8)/b4-2-
InChIKeyINXLFPHTIRQKNG-RQOWECAXSA-N
XLogP0.30
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.18
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

magnesium;S-carbamothioyl methanethioate;hydride
CID 174926417
potassium;S-carbamothioyl methanethioate;hydride
CID 175323485
2-iodobut-2-enamide
CID 174630742
2-hydroxybut-2-enamide;hydrochloride
CID 177282590
acetamide;formic acid
CID 19762194
but-2-en-2-ol;urea
CID 173334764
(E)-prop-1-en-1-ol;urea
CID 87083567
formamide;urea
CID 19591694
2-(5-methylhexylamino)acetamide
CID 115325450
(E)-2-cyanobut-2-enamide
CID 88621085
2-(dimethylamino)but-2-enamide;hydrochloride
CID 160636398
S-(2-amino-2-oxoethyl) methanethioate
CID 89207904

Frequently Asked Questions

What is the IUPAC name of S-[(Z)-1-amino-1-oxobut-2-en-2-yl] methanethioate?
The IUPAC name of S-[(Z)-1-amino-1-oxobut-2-en-2-yl] methanethioate (CID 142844794) is S-[(Z)-1-amino-1-oxobut-2-en-2-yl] methanethioate.
What is the SMILES notation for S-[(Z)-1-amino-1-oxobut-2-en-2-yl] methanethioate?
The canonical SMILES for S-[(Z)-1-amino-1-oxobut-2-en-2-yl] methanethioate is C/C=C(\SC=O)C(N)=O.
What is the InChIKey of S-[(Z)-1-amino-1-oxobut-2-en-2-yl] methanethioate?
The InChIKey is INXLFPHTIRQKNG-RQOWECAXSA-N. The full InChI is InChI=1S/C5H7NO2S/c1-2-4(5(6)8)9-3-7/h2-3H,1H3,(H2,6,8)/b4-2-.
What are the key properties of S-[(Z)-1-amino-1-oxobut-2-en-2-yl] methanethioate?
S-[(Z)-1-amino-1-oxobut-2-en-2-yl] methanethioate has a molecular weight of 145.18 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(Z)-1-amino-1-oxobut-2-en-2-yl] methanethioate is sourced from PubChem (CID 142844794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).