methyl 4-(trifluoromethoxy)benzenecarboximidothioate;hydroiodide

C9H9F3INOS — CID 155753364

IUPACmethyl 4-(trifluoromethoxy)benzenecarboximidothioate;hydroiodide
SMILESI.[H]/N=C(\SC)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C9H8F3NOS.HI/c1-15-8(13)6-2-4-7(5-3-6)14-9(10,11)12;/h2-5,13H,1H3;1H/b13-8-;
InChIKeyJKTRCROFPDVXIR-MGAWDJABSA-N
MW363.14 g/mol
LogP3.89
Rot. Bonds2

About methyl 4-(trifluoromethoxy)benzenecarboximidothioate;hydroiodide

methyl 4-(trifluoromethoxy)benzenecarboximidothioate;hydroiodide (PubChem CID 155753364) has the molecular formula C9H9F3INOS and a molecular weight of 363.14 g/mol. Its IUPAC name is methyl 4-(trifluoromethoxy)benzenecarboximidothioate;hydroiodide.

Molecular Properties

Compound Namemethyl 4-(trifluoromethoxy)benzenecarboximidothioate;hydroiodide
PubChem CID155753364
Molecular FormulaC9H9F3INOS
Molecular Weight363.14 g/mol
Exact Mass362.94
IUPAC Namemethyl 4-(trifluoromethoxy)benzenecarboximidothioate;hydroiodide
SMILESI.[H]/N=C(\SC)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C9H8F3NOS.HI/c1-15-8(13)6-2-4-7(5-3-6)14-9(10,11)12;/h2-5,13H,1H3;1H/b13-8-;
InChIKeyJKTRCROFPDVXIR-MGAWDJABSA-N
XLogP3.89
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.14
LogP ≤ 53.89
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(trifluoromethoxy)benzenecarboximidothioate;hydroiodide?
The IUPAC name of methyl 4-(trifluoromethoxy)benzenecarboximidothioate;hydroiodide (CID 155753364) is methyl 4-(trifluoromethoxy)benzenecarboximidothioate;hydroiodide.
What is the SMILES notation for methyl 4-(trifluoromethoxy)benzenecarboximidothioate;hydroiodide?
The canonical SMILES for methyl 4-(trifluoromethoxy)benzenecarboximidothioate;hydroiodide is I.[H]/N=C(\SC)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of methyl 4-(trifluoromethoxy)benzenecarboximidothioate;hydroiodide?
The InChIKey is JKTRCROFPDVXIR-MGAWDJABSA-N. The full InChI is InChI=1S/C9H8F3NOS.HI/c1-15-8(13)6-2-4-7(5-3-6)14-9(10,11)12;/h2-5,13H,1H3;1H/b13-8-;.
What are the key properties of methyl 4-(trifluoromethoxy)benzenecarboximidothioate;hydroiodide?
methyl 4-(trifluoromethoxy)benzenecarboximidothioate;hydroiodide has a molecular weight of 363.14 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(trifluoromethoxy)benzenecarboximidothioate;hydroiodide is sourced from PubChem (CID 155753364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).