S-ethyl 2-imino-3-oxobutanethioate

C6H9NO2S — CID 152701154

IUPACS-ethyl 2-imino-3-oxobutanethioate
SMILES[H]/N=C(\C(C)=O)C(=O)SCC
InChIInChI=1S/C6H9NO2S/c1-3-10-6(9)5(7)4(2)8/h7H,3H2,1-2H3/b7-5+
InChIKeyZRPJECZUPNXPNX-FNORWQNLSA-N
MW159.21 g/mol
LogP0.87
Rot. Bonds3

About S-ethyl 2-imino-3-oxobutanethioate

S-ethyl 2-imino-3-oxobutanethioate (PubChem CID 152701154) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is S-ethyl 2-imino-3-oxobutanethioate.

Molecular Properties

Compound NameS-ethyl 2-imino-3-oxobutanethioate
PubChem CID152701154
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC NameS-ethyl 2-imino-3-oxobutanethioate
SMILES[H]/N=C(\C(C)=O)C(=O)SCC
InChIInChI=1S/C6H9NO2S/c1-3-10-6(9)5(7)4(2)8/h7H,3H2,1-2H3/b7-5+
InChIKeyZRPJECZUPNXPNX-FNORWQNLSA-N
XLogP0.87
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-iminopentane-2,4-dione
CID 22149455
tert-butyl N-(C-ethylsulfanylcarbonimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 148546672
S-(2-amino-2-iminoethyl) ethanethioate
CID 163906156
ethyl 2-aminoethanimidothioate
CID 58305794
3-imino-4-methylhexan-2-one
CID 174544860
(E)-3-ethylsulfanylhex-3-ene-2,5-dione
CID 88848956
3-ethyl-4-iminopentan-2-one
CID 90798974
S-ethyl 3-oxobutanethioate
CID 538325
3-iminobutan-2-one;hydrochloride
CID 91594122
S-ethyl carbamothioate
CID 12673087
2-iminopentan-3-one;methanol
CID 144635571
(1-carboxy-1-iminopropan-2-ylidene)azanium
CID 170598716

Frequently Asked Questions

What is the IUPAC name of S-ethyl 2-imino-3-oxobutanethioate?
The IUPAC name of S-ethyl 2-imino-3-oxobutanethioate (CID 152701154) is S-ethyl 2-imino-3-oxobutanethioate.
What is the SMILES notation for S-ethyl 2-imino-3-oxobutanethioate?
The canonical SMILES for S-ethyl 2-imino-3-oxobutanethioate is [H]/N=C(\C(C)=O)C(=O)SCC.
What is the InChIKey of S-ethyl 2-imino-3-oxobutanethioate?
The InChIKey is ZRPJECZUPNXPNX-FNORWQNLSA-N. The full InChI is InChI=1S/C6H9NO2S/c1-3-10-6(9)5(7)4(2)8/h7H,3H2,1-2H3/b7-5+.
What are the key properties of S-ethyl 2-imino-3-oxobutanethioate?
S-ethyl 2-imino-3-oxobutanethioate has a molecular weight of 159.21 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 2-imino-3-oxobutanethioate is sourced from PubChem (CID 152701154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).