methyl (1Z)-2,2,2-trifluoro-N-methoxyethanimidothioate

C4H6F3NOS — CID 146619277

IUPACmethyl (1Z)-2,2,2-trifluoro-N-methoxyethanimidothioate
SMILESCO/N=C(\SC)C(F)(F)F
InChIInChI=1S/C4H6F3NOS/c1-9-8-3(10-2)4(5,6)7/h1-2H3/b8-3-
InChIKeyDNRQSBCMPZXFAV-BAQGIRSFSA-N
MW173.16 g/mol
LogP1.87
Rot. Bonds1

About methyl (1Z)-2,2,2-trifluoro-N-methoxyethanimidothioate

methyl (1Z)-2,2,2-trifluoro-N-methoxyethanimidothioate (PubChem CID 146619277) has the molecular formula C4H6F3NOS and a molecular weight of 173.16 g/mol. Its IUPAC name is methyl (1Z)-2,2,2-trifluoro-N-methoxyethanimidothioate.

Molecular Properties

Compound Namemethyl (1Z)-2,2,2-trifluoro-N-methoxyethanimidothioate
PubChem CID146619277
Molecular FormulaC4H6F3NOS
Molecular Weight173.16 g/mol
Exact Mass173.01
IUPAC Namemethyl (1Z)-2,2,2-trifluoro-N-methoxyethanimidothioate
SMILESCO/N=C(\SC)C(F)(F)F
InChIInChI=1S/C4H6F3NOS/c1-9-8-3(10-2)4(5,6)7/h1-2H3/b8-3-
InChIKeyDNRQSBCMPZXFAV-BAQGIRSFSA-N
XLogP1.87
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.16
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1Z)-2,2,2-trifluoro-N-methoxyethanimidothioate?
The IUPAC name of methyl (1Z)-2,2,2-trifluoro-N-methoxyethanimidothioate (CID 146619277) is methyl (1Z)-2,2,2-trifluoro-N-methoxyethanimidothioate.
What is the SMILES notation for methyl (1Z)-2,2,2-trifluoro-N-methoxyethanimidothioate?
The canonical SMILES for methyl (1Z)-2,2,2-trifluoro-N-methoxyethanimidothioate is CO/N=C(\SC)C(F)(F)F.
What is the InChIKey of methyl (1Z)-2,2,2-trifluoro-N-methoxyethanimidothioate?
The InChIKey is DNRQSBCMPZXFAV-BAQGIRSFSA-N. The full InChI is InChI=1S/C4H6F3NOS/c1-9-8-3(10-2)4(5,6)7/h1-2H3/b8-3-.
What are the key properties of methyl (1Z)-2,2,2-trifluoro-N-methoxyethanimidothioate?
methyl (1Z)-2,2,2-trifluoro-N-methoxyethanimidothioate has a molecular weight of 173.16 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z)-2,2,2-trifluoro-N-methoxyethanimidothioate is sourced from PubChem (CID 146619277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).