methyl N-[(2-chloroacetyl)-methylcarbamoyl]oxyethanimidothioate

C7H11ClN2O3S — CID 54006998

IUPACmethyl N-[(2-chloroacetyl)-methylcarbamoyl]oxyethanimidothioate
SMILESCSC(C)=NOC(=O)N(C)C(=O)CCl
InChIInChI=1S/C7H11ClN2O3S/c1-5(14-3)9-13-7(12)10(2)6(11)4-8/h4H2,1-3H3
InChIKeyKPPDBRCWZONAPS-UHFFFAOYSA-N
MW238.70 g/mol
LogP1.52
Rot. Bonds2

About methyl N-[(2-chloroacetyl)-methylcarbamoyl]oxyethanimidothioate

methyl N-[(2-chloroacetyl)-methylcarbamoyl]oxyethanimidothioate (PubChem CID 54006998) has the molecular formula C7H11ClN2O3S and a molecular weight of 238.70 g/mol. Its IUPAC name is methyl N-[(2-chloroacetyl)-methylcarbamoyl]oxyethanimidothioate.

Molecular Properties

Compound Namemethyl N-[(2-chloroacetyl)-methylcarbamoyl]oxyethanimidothioate
PubChem CID54006998
Molecular FormulaC7H11ClN2O3S
Molecular Weight238.70 g/mol
Exact Mass238.02
IUPAC Namemethyl N-[(2-chloroacetyl)-methylcarbamoyl]oxyethanimidothioate
SMILESCSC(C)=NOC(=O)N(C)C(=O)CCl
InChIInChI=1S/C7H11ClN2O3S/c1-5(14-3)9-13-7(12)10(2)6(11)4-8/h4H2,1-3H3
InChIKeyKPPDBRCWZONAPS-UHFFFAOYSA-N
XLogP1.52
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.70
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Acetimidic acid, N-((acetylmethylcarbamoyl)oxy)thio-, methyl ester
CID 6514858
Acetimidic acid, N-(((chloroacetyl)methylcarbamoyl)oxy)thio-, ester with 3-mercaptopropionitrile
CID 9570470
(2-chloroacetyl)-methylcarbamic acid;methyl (1Z)-N-hydroxyethanimidothioate
CID 20231067
(3-methylsulfanylbutan-2-ylideneamino) N-(2-chloroacetyl)-N-methylcarbamate
CID 53950944
(1,4-dithian-2-ylideneamino) N-(2-chloroacetyl)-N-methylcarbamate
CID 54107970
[(2-methyl-2-methylsulfanylpropylidene)amino] N-(2-chloroacetyl)-N-methylcarbamate
CID 54258919
(2-methylsulfanylethylideneamino) N-(2-chloroacetyl)-N-methylcarbamate
CID 57198154
(1-methylsulfanylpropan-2-ylideneamino) N-(2-chloroacetyl)-N-methylcarbamate
CID 88678159
methyl (1E)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate
CID 5360870

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2-chloroacetyl)-methylcarbamoyl]oxyethanimidothioate?
The IUPAC name of methyl N-[(2-chloroacetyl)-methylcarbamoyl]oxyethanimidothioate (CID 54006998) is methyl N-[(2-chloroacetyl)-methylcarbamoyl]oxyethanimidothioate.
What is the SMILES notation for methyl N-[(2-chloroacetyl)-methylcarbamoyl]oxyethanimidothioate?
The canonical SMILES for methyl N-[(2-chloroacetyl)-methylcarbamoyl]oxyethanimidothioate is CSC(C)=NOC(=O)N(C)C(=O)CCl.
What is the InChIKey of methyl N-[(2-chloroacetyl)-methylcarbamoyl]oxyethanimidothioate?
The InChIKey is KPPDBRCWZONAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN2O3S/c1-5(14-3)9-13-7(12)10(2)6(11)4-8/h4H2,1-3H3.
What are the key properties of methyl N-[(2-chloroacetyl)-methylcarbamoyl]oxyethanimidothioate?
methyl N-[(2-chloroacetyl)-methylcarbamoyl]oxyethanimidothioate has a molecular weight of 238.70 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2-chloroacetyl)-methylcarbamoyl]oxyethanimidothioate is sourced from PubChem (CID 54006998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).