methyl 5-chloro-2-fluorobenzenecarboximidothioate

C8H7ClFNS — CID 116827918

IUPACmethyl 5-chloro-2-fluorobenzenecarboximidothioate
SMILES[H]/N=C(\SC)c1cc(Cl)ccc1F
InChIInChI=1S/C8H7ClFNS/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,11H,1H3/b11-8-
InChIKeyWJLJWTBRTLDFKM-FLIBITNWSA-N
MW203.67 g/mol
LogP3.17
Rot. Bonds1

About methyl 5-chloro-2-fluorobenzenecarboximidothioate

methyl 5-chloro-2-fluorobenzenecarboximidothioate (PubChem CID 116827918) has the molecular formula C8H7ClFNS and a molecular weight of 203.67 g/mol. Its IUPAC name is methyl 5-chloro-2-fluorobenzenecarboximidothioate.

Molecular Properties

Compound Namemethyl 5-chloro-2-fluorobenzenecarboximidothioate
PubChem CID116827918
Molecular FormulaC8H7ClFNS
Molecular Weight203.67 g/mol
Exact Mass203.00
IUPAC Namemethyl 5-chloro-2-fluorobenzenecarboximidothioate
SMILES[H]/N=C(\SC)c1cc(Cl)ccc1F
InChIInChI=1S/C8H7ClFNS/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,11H,1H3/b11-8-
InChIKeyWJLJWTBRTLDFKM-FLIBITNWSA-N
XLogP3.17
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.67
LogP ≤ 53.17
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-fluorobenzenecarboximidothioate?
The IUPAC name of methyl 5-chloro-2-fluorobenzenecarboximidothioate (CID 116827918) is methyl 5-chloro-2-fluorobenzenecarboximidothioate.
What is the SMILES notation for methyl 5-chloro-2-fluorobenzenecarboximidothioate?
The canonical SMILES for methyl 5-chloro-2-fluorobenzenecarboximidothioate is [H]/N=C(\SC)c1cc(Cl)ccc1F.
What is the InChIKey of methyl 5-chloro-2-fluorobenzenecarboximidothioate?
The InChIKey is WJLJWTBRTLDFKM-FLIBITNWSA-N. The full InChI is InChI=1S/C8H7ClFNS/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,11H,1H3/b11-8-.
What are the key properties of methyl 5-chloro-2-fluorobenzenecarboximidothioate?
methyl 5-chloro-2-fluorobenzenecarboximidothioate has a molecular weight of 203.67 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-fluorobenzenecarboximidothioate is sourced from PubChem (CID 116827918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).