methyl 2,2-diethoxy-N-methylethanimidothioate

C8H17NO2S — CID 53239500

IUPACmethyl 2,2-diethoxy-N-methylethanimidothioate
SMILESCCOC(OCC)/C(=N/C)SC
InChIInChI=1S/C8H17NO2S/c1-5-10-8(11-6-2)7(9-3)12-4/h8H,5-6H2,1-4H3/b9-7-
InChIKeyYJBKSACBOXDQQR-CLFYSBASSA-N
MW191.30 g/mol
LogP1.78
Rot. Bonds5

About methyl 2,2-diethoxy-N-methylethanimidothioate

methyl 2,2-diethoxy-N-methylethanimidothioate (PubChem CID 53239500) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is methyl 2,2-diethoxy-N-methylethanimidothioate.

Molecular Properties

Compound Namemethyl 2,2-diethoxy-N-methylethanimidothioate
PubChem CID53239500
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Namemethyl 2,2-diethoxy-N-methylethanimidothioate
SMILESCCOC(OCC)/C(=N/C)SC
InChIInChI=1S/C8H17NO2S/c1-5-10-8(11-6-2)7(9-3)12-4/h8H,5-6H2,1-4H3/b9-7-
InChIKeyYJBKSACBOXDQQR-CLFYSBASSA-N
XLogP1.78
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-diethoxy-N-methylethanimidothioate?
The IUPAC name of methyl 2,2-diethoxy-N-methylethanimidothioate (CID 53239500) is methyl 2,2-diethoxy-N-methylethanimidothioate.
What is the SMILES notation for methyl 2,2-diethoxy-N-methylethanimidothioate?
The canonical SMILES for methyl 2,2-diethoxy-N-methylethanimidothioate is CCOC(OCC)/C(=N/C)SC.
What is the InChIKey of methyl 2,2-diethoxy-N-methylethanimidothioate?
The InChIKey is YJBKSACBOXDQQR-CLFYSBASSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-5-10-8(11-6-2)7(9-3)12-4/h8H,5-6H2,1-4H3/b9-7-.
What are the key properties of methyl 2,2-diethoxy-N-methylethanimidothioate?
methyl 2,2-diethoxy-N-methylethanimidothioate has a molecular weight of 191.30 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-diethoxy-N-methylethanimidothioate is sourced from PubChem (CID 53239500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).