pent-3-enyl 2,5-difluoro-N-methylbenzenecarboximidothioate

C13H15F2NS — CID 90748104

IUPACpent-3-enyl 2,5-difluoro-N-methylbenzenecarboximidothioate
SMILESCC=CCCS/C(=N\C)c1cc(F)ccc1F
InChIInChI=1S/C13H15F2NS/c1-3-4-5-8-17-13(16-2)11-9-10(14)6-7-12(11)15/h3-4,6-7,9H,5,8H2,1-2H3/b4-3?,16-13-
InChIKeyMYKHJJPQELKHKY-XEOHAQSOSA-N
MW255.33 g/mol
LogP4.04
Rot. Bonds4

About pent-3-enyl 2,5-difluoro-N-methylbenzenecarboximidothioate

pent-3-enyl 2,5-difluoro-N-methylbenzenecarboximidothioate (PubChem CID 90748104) has the molecular formula C13H15F2NS and a molecular weight of 255.33 g/mol. Its IUPAC name is pent-3-enyl 2,5-difluoro-N-methylbenzenecarboximidothioate.

Molecular Properties

Compound Namepent-3-enyl 2,5-difluoro-N-methylbenzenecarboximidothioate
PubChem CID90748104
Molecular FormulaC13H15F2NS
Molecular Weight255.33 g/mol
Exact Mass255.09
IUPAC Namepent-3-enyl 2,5-difluoro-N-methylbenzenecarboximidothioate
SMILESCC=CCCS/C(=N\C)c1cc(F)ccc1F
InChIInChI=1S/C13H15F2NS/c1-3-4-5-8-17-13(16-2)11-9-10(14)6-7-12(11)15/h3-4,6-7,9H,5,8H2,1-2H3/b4-3?,16-13-
InChIKeyMYKHJJPQELKHKY-XEOHAQSOSA-N
XLogP4.04
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.33
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of pent-3-enyl 2,5-difluoro-N-methylbenzenecarboximidothioate?
The IUPAC name of pent-3-enyl 2,5-difluoro-N-methylbenzenecarboximidothioate (CID 90748104) is pent-3-enyl 2,5-difluoro-N-methylbenzenecarboximidothioate.
What is the SMILES notation for pent-3-enyl 2,5-difluoro-N-methylbenzenecarboximidothioate?
The canonical SMILES for pent-3-enyl 2,5-difluoro-N-methylbenzenecarboximidothioate is CC=CCCS/C(=N\C)c1cc(F)ccc1F.
What is the InChIKey of pent-3-enyl 2,5-difluoro-N-methylbenzenecarboximidothioate?
The InChIKey is MYKHJJPQELKHKY-XEOHAQSOSA-N. The full InChI is InChI=1S/C13H15F2NS/c1-3-4-5-8-17-13(16-2)11-9-10(14)6-7-12(11)15/h3-4,6-7,9H,5,8H2,1-2H3/b4-3?,16-13-.
What are the key properties of pent-3-enyl 2,5-difluoro-N-methylbenzenecarboximidothioate?
pent-3-enyl 2,5-difluoro-N-methylbenzenecarboximidothioate has a molecular weight of 255.33 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pent-3-enyl 2,5-difluoro-N-methylbenzenecarboximidothioate is sourced from PubChem (CID 90748104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).