methyl 3-chloro-5-(trifluoromethoxy)benzenecarboximidothioate

C9H7ClF3NOS — CID 70670165

IUPACmethyl 3-chloro-5-(trifluoromethoxy)benzenecarboximidothioate
SMILES[H]/N=C(\SC)c1cc(Cl)cc(OC(F)(F)F)c1
InChIInChI=1S/C9H7ClF3NOS/c1-16-8(14)5-2-6(10)4-7(3-5)15-9(11,12)13/h2-4,14H,1H3/b14-8-
InChIKeyOZKAWHWLQUEJHE-ZSOIEALJSA-N
MW269.68 g/mol
LogP3.93
Rot. Bonds2

About methyl 3-chloro-5-(trifluoromethoxy)benzenecarboximidothioate

methyl 3-chloro-5-(trifluoromethoxy)benzenecarboximidothioate (PubChem CID 70670165) has the molecular formula C9H7ClF3NOS and a molecular weight of 269.68 g/mol. Its IUPAC name is methyl 3-chloro-5-(trifluoromethoxy)benzenecarboximidothioate.

Molecular Properties

Compound Namemethyl 3-chloro-5-(trifluoromethoxy)benzenecarboximidothioate
PubChem CID70670165
Molecular FormulaC9H7ClF3NOS
Molecular Weight269.68 g/mol
Exact Mass268.99
IUPAC Namemethyl 3-chloro-5-(trifluoromethoxy)benzenecarboximidothioate
SMILES[H]/N=C(\SC)c1cc(Cl)cc(OC(F)(F)F)c1
InChIInChI=1S/C9H7ClF3NOS/c1-16-8(14)5-2-6(10)4-7(3-5)15-9(11,12)13/h2-4,14H,1H3/b14-8-
InChIKeyOZKAWHWLQUEJHE-ZSOIEALJSA-N
XLogP3.93
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 53.93
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-chloro-5-(trifluoromethoxy)benzenecarboximidothioate?
The IUPAC name of methyl 3-chloro-5-(trifluoromethoxy)benzenecarboximidothioate (CID 70670165) is methyl 3-chloro-5-(trifluoromethoxy)benzenecarboximidothioate.
What is the SMILES notation for methyl 3-chloro-5-(trifluoromethoxy)benzenecarboximidothioate?
The canonical SMILES for methyl 3-chloro-5-(trifluoromethoxy)benzenecarboximidothioate is [H]/N=C(\SC)c1cc(Cl)cc(OC(F)(F)F)c1.
What is the InChIKey of methyl 3-chloro-5-(trifluoromethoxy)benzenecarboximidothioate?
The InChIKey is OZKAWHWLQUEJHE-ZSOIEALJSA-N. The full InChI is InChI=1S/C9H7ClF3NOS/c1-16-8(14)5-2-6(10)4-7(3-5)15-9(11,12)13/h2-4,14H,1H3/b14-8-.
What are the key properties of methyl 3-chloro-5-(trifluoromethoxy)benzenecarboximidothioate?
methyl 3-chloro-5-(trifluoromethoxy)benzenecarboximidothioate has a molecular weight of 269.68 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-5-(trifluoromethoxy)benzenecarboximidothioate is sourced from PubChem (CID 70670165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).