methyl (1Z)-3-chloro-4-fluoro-N-(trimethylsilylmethyl)benzenecarboximidothioate

C12H17ClFNSSi — CID 140638810

IUPACmethyl (1Z)-3-chloro-4-fluoro-N-(trimethylsilylmethyl)benzenecarboximidothioate
SMILESCS/C(=N\C[Si](C)(C)C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFNSSi/c1-16-12(15-8-17(2,3)4)9-5-6-11(14)10(13)7-9/h5-7H,8H2,1-4H3/b15-12-
InChIKeyDSKBLRVGLKPKBV-QINSGFPZSA-N
MW289.88 g/mol
LogP4.47
Rot. Bonds3

About methyl (1Z)-3-chloro-4-fluoro-N-(trimethylsilylmethyl)benzenecarboximidothioate

methyl (1Z)-3-chloro-4-fluoro-N-(trimethylsilylmethyl)benzenecarboximidothioate (PubChem CID 140638810) has the molecular formula C12H17ClFNSSi and a molecular weight of 289.88 g/mol. Its IUPAC name is methyl (1Z)-3-chloro-4-fluoro-N-(trimethylsilylmethyl)benzenecarboximidothioate.

Molecular Properties

Compound Namemethyl (1Z)-3-chloro-4-fluoro-N-(trimethylsilylmethyl)benzenecarboximidothioate
PubChem CID140638810
Molecular FormulaC12H17ClFNSSi
Molecular Weight289.88 g/mol
Exact Mass289.05
IUPAC Namemethyl (1Z)-3-chloro-4-fluoro-N-(trimethylsilylmethyl)benzenecarboximidothioate
SMILESCS/C(=N\C[Si](C)(C)C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFNSSi/c1-16-12(15-8-17(2,3)4)9-5-6-11(14)10(13)7-9/h5-7H,8H2,1-4H3/b15-12-
InChIKeyDSKBLRVGLKPKBV-QINSGFPZSA-N
XLogP4.47
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.88
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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 (1Z)-3-chloro-4-fluoro-N-(trimethylsilylmethyl)benzenecarboximidothioate?
The IUPAC name of methyl (1Z)-3-chloro-4-fluoro-N-(trimethylsilylmethyl)benzenecarboximidothioate (CID 140638810) is methyl (1Z)-3-chloro-4-fluoro-N-(trimethylsilylmethyl)benzenecarboximidothioate.
What is the SMILES notation for methyl (1Z)-3-chloro-4-fluoro-N-(trimethylsilylmethyl)benzenecarboximidothioate?
The canonical SMILES for methyl (1Z)-3-chloro-4-fluoro-N-(trimethylsilylmethyl)benzenecarboximidothioate is CS/C(=N\C[Si](C)(C)C)c1ccc(F)c(Cl)c1.
What is the InChIKey of methyl (1Z)-3-chloro-4-fluoro-N-(trimethylsilylmethyl)benzenecarboximidothioate?
The InChIKey is DSKBLRVGLKPKBV-QINSGFPZSA-N. The full InChI is InChI=1S/C12H17ClFNSSi/c1-16-12(15-8-17(2,3)4)9-5-6-11(14)10(13)7-9/h5-7H,8H2,1-4H3/b15-12-.
What are the key properties of methyl (1Z)-3-chloro-4-fluoro-N-(trimethylsilylmethyl)benzenecarboximidothioate?
methyl (1Z)-3-chloro-4-fluoro-N-(trimethylsilylmethyl)benzenecarboximidothioate has a molecular weight of 289.88 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z)-3-chloro-4-fluoro-N-(trimethylsilylmethyl)benzenecarboximidothioate is sourced from PubChem (CID 140638810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).