methyl 2-isothiocyanato-2-oxoacetate

C4H3NO3S — CID 11019000

IUPACmethyl 2-isothiocyanato-2-oxoacetate
SMILESCOC(=O)C(=O)N=C=S
InChIInChI=1S/C4H3NO3S/c1-8-4(7)3(6)5-2-9/h1H3
InChIKeyPBOYYTMGUFYGHI-UHFFFAOYSA-N
MW145.14 g/mol
LogP-0.21
Rot. Bonds

About methyl 2-isothiocyanato-2-oxoacetate

methyl 2-isothiocyanato-2-oxoacetate (PubChem CID 11019000) has the molecular formula C4H3NO3S and a molecular weight of 145.14 g/mol. Its IUPAC name is methyl 2-isothiocyanato-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-isothiocyanato-2-oxoacetate
PubChem CID11019000
Molecular FormulaC4H3NO3S
Molecular Weight145.14 g/mol
Exact Mass144.98
IUPAC Namemethyl 2-isothiocyanato-2-oxoacetate
SMILESCOC(=O)C(=O)N=C=S
InChIInChI=1S/C4H3NO3S/c1-8-4(7)3(6)5-2-9/h1H3
InChIKeyPBOYYTMGUFYGHI-UHFFFAOYSA-N
XLogP-0.21
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.14
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

dimethyl oxalate
CID 11120
dimethyl oxalate;hydrochloride
CID 172754902
propyl 2-isothiocyanatoprop-2-enoate
CID 174773389
methyl 2-hydroxy(113C)prop-2-enoate
CID 102061345
N-(sulfanylidenemethylidene)carbamoyl bromide
CID 12681106
methyl (2R)-2-isothiocyanatopropanoate
CID 7131461
methyl 2-methylprop-2-enoate;nickel
CID 88732958
dimethyl (E)-2,3-dihydroxybut-2-enedioate
CID 54699194
dimethyl 2,3-dihydroxybut-2-enedioate
CID 54697656
methyl (2Z)-2-hydroxyiminobutanoate
CID 19738587
methyl 2-methyliminobutanoate
CID 20717772
methyl 3-chloro-2-oxopropanoate
CID 12530121

Frequently Asked Questions

What is the IUPAC name of methyl 2-isothiocyanato-2-oxoacetate?
The IUPAC name of methyl 2-isothiocyanato-2-oxoacetate (CID 11019000) is methyl 2-isothiocyanato-2-oxoacetate.
What is the SMILES notation for methyl 2-isothiocyanato-2-oxoacetate?
The canonical SMILES for methyl 2-isothiocyanato-2-oxoacetate is COC(=O)C(=O)N=C=S.
What is the InChIKey of methyl 2-isothiocyanato-2-oxoacetate?
The InChIKey is PBOYYTMGUFYGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NO3S/c1-8-4(7)3(6)5-2-9/h1H3.
What are the key properties of methyl 2-isothiocyanato-2-oxoacetate?
methyl 2-isothiocyanato-2-oxoacetate has a molecular weight of 145.14 g/mol, XLogP of -0.21, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-isothiocyanato-2-oxoacetate is sourced from PubChem (CID 11019000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).