octyl N-(methylcarbamoyloxy)ethanimidothioate

C12H24N2O2S — CID 71382707

IUPACoctyl N-(methylcarbamoyloxy)ethanimidothioate
SMILESCCCCCCCCSC(C)=NOC(=O)NC
InChIInChI=1S/C12H24N2O2S/c1-4-5-6-7-8-9-10-17-11(2)14-16-12(15)13-3/h4-10H2,1-3H3,(H,13,15)
InChIKeyLJBGICQNGGWJRV-UHFFFAOYSA-N
MW260.40 g/mol
LogP3.77
Rot. Bonds8

About octyl N-(methylcarbamoyloxy)ethanimidothioate

octyl N-(methylcarbamoyloxy)ethanimidothioate (PubChem CID 71382707) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is octyl N-(methylcarbamoyloxy)ethanimidothioate.

Molecular Properties

Compound Nameoctyl N-(methylcarbamoyloxy)ethanimidothioate
PubChem CID71382707
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC Nameoctyl N-(methylcarbamoyloxy)ethanimidothioate
SMILESCCCCCCCCSC(C)=NOC(=O)NC
InChIInChI=1S/C12H24N2O2S/c1-4-5-6-7-8-9-10-17-11(2)14-16-12(15)13-3/h4-10H2,1-3H3,(H,13,15)
InChIKeyLJBGICQNGGWJRV-UHFFFAOYSA-N
XLogP3.77
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

ethyl N-(methylcarbamoyloxy)ethanimidothioate
CID 29861
[(Z)-3-octylundecan-2-ylideneamino] N-methylcarbamate
CID 129223532
methyl N-(methylcarbamoyloxy)ethanimidothioate
CID 4109
S-heptadecyl ethanethioate
CID 540884
methyl (1E)-N-(butylcarbamoyloxy)ethanimidothioate
CID 6454409
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] N-(methylcarbamoyloxy)ethanimidothioate
CID 57069929
2-cyanoethyl (1Z)-N-(methylcarbamoyloxy)ethanimidothioate;[(3,3-dimethyl-1-methylsulfanylbutan-2-ylidene)amino] N-methylcarbamate
CID 87221909
undecylsulfanylformic acid
CID 140960974
octylsulfanyl hydrogen carbonate
CID 19986890
methyl N-(methylcarbamoyloxy)butanimidate
CID 173461577
S-octadecyl butanethioate;trimethylstannane
CID 173446617
2-methylpropyl N-(methylcarbamoyloxy)propanimidothioate
CID 173461736

Frequently Asked Questions

What is the IUPAC name of octyl N-(methylcarbamoyloxy)ethanimidothioate?
The IUPAC name of octyl N-(methylcarbamoyloxy)ethanimidothioate (CID 71382707) is octyl N-(methylcarbamoyloxy)ethanimidothioate.
What is the SMILES notation for octyl N-(methylcarbamoyloxy)ethanimidothioate?
The canonical SMILES for octyl N-(methylcarbamoyloxy)ethanimidothioate is CCCCCCCCSC(C)=NOC(=O)NC.
What is the InChIKey of octyl N-(methylcarbamoyloxy)ethanimidothioate?
The InChIKey is LJBGICQNGGWJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-4-5-6-7-8-9-10-17-11(2)14-16-12(15)13-3/h4-10H2,1-3H3,(H,13,15).
What are the key properties of octyl N-(methylcarbamoyloxy)ethanimidothioate?
octyl N-(methylcarbamoyloxy)ethanimidothioate has a molecular weight of 260.40 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl N-(methylcarbamoyloxy)ethanimidothioate is sourced from PubChem (CID 71382707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).