methyl 3-chloro-4-fluorobenzenecarboximidothioate

C8H7ClFNS — CID 10750687

IUPACmethyl 3-chloro-4-fluorobenzenecarboximidothioate
SMILES[H]/N=C(\SC)c1ccc(F)c(Cl)c1
InChIInChI=1S/C8H7ClFNS/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,11H,1H3/b11-8-
InChIKeyXUIRRUGXTMIRQS-FLIBITNWSA-N
MW203.67 g/mol
LogP3.17
Rot. Bonds1

About methyl 3-chloro-4-fluorobenzenecarboximidothioate

methyl 3-chloro-4-fluorobenzenecarboximidothioate (PubChem CID 10750687) has the molecular formula C8H7ClFNS and a molecular weight of 203.67 g/mol. Its IUPAC name is methyl 3-chloro-4-fluorobenzenecarboximidothioate.

Molecular Properties

Compound Namemethyl 3-chloro-4-fluorobenzenecarboximidothioate
PubChem CID10750687
Molecular FormulaC8H7ClFNS
Molecular Weight203.67 g/mol
Exact Mass203.00
IUPAC Namemethyl 3-chloro-4-fluorobenzenecarboximidothioate
SMILES[H]/N=C(\SC)c1ccc(F)c(Cl)c1
InChIInChI=1S/C8H7ClFNS/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,11H,1H3/b11-8-
InChIKeyXUIRRUGXTMIRQS-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 3-chloro-4-fluorobenzenecarboximidothioate?
The IUPAC name of methyl 3-chloro-4-fluorobenzenecarboximidothioate (CID 10750687) is methyl 3-chloro-4-fluorobenzenecarboximidothioate.
What is the SMILES notation for methyl 3-chloro-4-fluorobenzenecarboximidothioate?
The canonical SMILES for methyl 3-chloro-4-fluorobenzenecarboximidothioate is [H]/N=C(\SC)c1ccc(F)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-fluorobenzenecarboximidothioate?
The InChIKey is XUIRRUGXTMIRQS-FLIBITNWSA-N. The full InChI is InChI=1S/C8H7ClFNS/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,11H,1H3/b11-8-.
What are the key properties of methyl 3-chloro-4-fluorobenzenecarboximidothioate?
methyl 3-chloro-4-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 3-chloro-4-fluorobenzenecarboximidothioate is sourced from PubChem (CID 10750687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).