methyl 4-chlorobenzenecarboximidothioate;hydroiodide

C8H9ClINS — CID 2777317

IUPACmethyl 4-chlorobenzenecarboximidothioate;hydroiodide
SMILESI.[H]/N=C(\SC)c1ccc(Cl)cc1
InChIInChI=1S/C8H8ClNS.HI/c1-11-8(10)6-2-4-7(9)5-3-6;/h2-5,10H,1H3;1H/b10-8-;
InChIKeyUTRNBKCBLLUBPH-DQMXGCRQSA-N
MW313.59 g/mol
LogP3.65
Rot. Bonds1

About methyl 4-chlorobenzenecarboximidothioate;hydroiodide

methyl 4-chlorobenzenecarboximidothioate;hydroiodide (PubChem CID 2777317) has the molecular formula C8H9ClINS and a molecular weight of 313.59 g/mol. Its IUPAC name is methyl 4-chlorobenzenecarboximidothioate;hydroiodide.

Molecular Properties

Compound Namemethyl 4-chlorobenzenecarboximidothioate;hydroiodide
PubChem CID2777317
Molecular FormulaC8H9ClINS
Molecular Weight313.59 g/mol
Exact Mass312.92
IUPAC Namemethyl 4-chlorobenzenecarboximidothioate;hydroiodide
SMILESI.[H]/N=C(\SC)c1ccc(Cl)cc1
InChIInChI=1S/C8H8ClNS.HI/c1-11-8(10)6-2-4-7(9)5-3-6;/h2-5,10H,1H3;1H/b10-8-;
InChIKeyUTRNBKCBLLUBPH-DQMXGCRQSA-N
XLogP3.65
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.59
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-chlorobenzenecarboximidothioate;hydroiodide?
The IUPAC name of methyl 4-chlorobenzenecarboximidothioate;hydroiodide (CID 2777317) is methyl 4-chlorobenzenecarboximidothioate;hydroiodide.
What is the SMILES notation for methyl 4-chlorobenzenecarboximidothioate;hydroiodide?
The canonical SMILES for methyl 4-chlorobenzenecarboximidothioate;hydroiodide is I.[H]/N=C(\SC)c1ccc(Cl)cc1.
What is the InChIKey of methyl 4-chlorobenzenecarboximidothioate;hydroiodide?
The InChIKey is UTRNBKCBLLUBPH-DQMXGCRQSA-N. The full InChI is InChI=1S/C8H8ClNS.HI/c1-11-8(10)6-2-4-7(9)5-3-6;/h2-5,10H,1H3;1H/b10-8-;.
What are the key properties of methyl 4-chlorobenzenecarboximidothioate;hydroiodide?
methyl 4-chlorobenzenecarboximidothioate;hydroiodide has a molecular weight of 313.59 g/mol, XLogP of 3.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chlorobenzenecarboximidothioate;hydroiodide is sourced from PubChem (CID 2777317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).