methyl 3-methoxy-5-(trifluoromethyl)benzenecarboximidothioate

C10H10F3NOS — CID 70670200

IUPACmethyl 3-methoxy-5-(trifluoromethyl)benzenecarboximidothioate
SMILES[H]/N=C(\SC)c1cc(OC)cc(C(F)(F)F)c1
InChIInChI=1S/C10H10F3NOS/c1-15-8-4-6(9(14)16-2)3-7(5-8)10(11,12)13/h3-5,14H,1-2H3/b14-9-
InChIKeyLNZWTGWAJMMADV-ZROIWOOFSA-N
MW249.26 g/mol
LogP3.40
Rot. Bonds2

About methyl 3-methoxy-5-(trifluoromethyl)benzenecarboximidothioate

methyl 3-methoxy-5-(trifluoromethyl)benzenecarboximidothioate (PubChem CID 70670200) has the molecular formula C10H10F3NOS and a molecular weight of 249.26 g/mol. Its IUPAC name is methyl 3-methoxy-5-(trifluoromethyl)benzenecarboximidothioate.

Molecular Properties

Compound Namemethyl 3-methoxy-5-(trifluoromethyl)benzenecarboximidothioate
PubChem CID70670200
Molecular FormulaC10H10F3NOS
Molecular Weight249.26 g/mol
Exact Mass249.04
IUPAC Namemethyl 3-methoxy-5-(trifluoromethyl)benzenecarboximidothioate
SMILES[H]/N=C(\SC)c1cc(OC)cc(C(F)(F)F)c1
InChIInChI=1S/C10H10F3NOS/c1-15-8-4-6(9(14)16-2)3-7(5-8)10(11,12)13/h3-5,14H,1-2H3/b14-9-
InChIKeyLNZWTGWAJMMADV-ZROIWOOFSA-N
XLogP3.40
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 3-methoxy-5-(trifluoromethyl)benzenecarboximidothioate?
The IUPAC name of methyl 3-methoxy-5-(trifluoromethyl)benzenecarboximidothioate (CID 70670200) is methyl 3-methoxy-5-(trifluoromethyl)benzenecarboximidothioate.
What is the SMILES notation for methyl 3-methoxy-5-(trifluoromethyl)benzenecarboximidothioate?
The canonical SMILES for methyl 3-methoxy-5-(trifluoromethyl)benzenecarboximidothioate is [H]/N=C(\SC)c1cc(OC)cc(C(F)(F)F)c1.
What is the InChIKey of methyl 3-methoxy-5-(trifluoromethyl)benzenecarboximidothioate?
The InChIKey is LNZWTGWAJMMADV-ZROIWOOFSA-N. The full InChI is InChI=1S/C10H10F3NOS/c1-15-8-4-6(9(14)16-2)3-7(5-8)10(11,12)13/h3-5,14H,1-2H3/b14-9-.
What are the key properties of methyl 3-methoxy-5-(trifluoromethyl)benzenecarboximidothioate?
methyl 3-methoxy-5-(trifluoromethyl)benzenecarboximidothioate has a molecular weight of 249.26 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-5-(trifluoromethyl)benzenecarboximidothioate is sourced from PubChem (CID 70670200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).