5-fluoro-2-(4-iminohex-2-en-3-ylsulfanyl)benzoic acid

C13H14FNO2S — CID 91390470

IUPAC5-fluoro-2-(4-iminohex-2-en-3-ylsulfanyl)benzoic acid
SMILES[H]/N=C(\CC)C(=CC)Sc1ccc(F)cc1C(=O)O
InChIInChI=1S/C13H14FNO2S/c1-3-10(15)11(4-2)18-12-6-5-8(14)7-9(12)13(16)17/h4-7,15H,3H2,1-2H3,(H,16,17)/b11-4?,15-10+
InChIKeyWOFQKMLHGWOOGQ-FMCRLTNYSA-N
MW267.32 g/mol
LogP3.95
Rot. Bonds5

About 5-fluoro-2-(4-iminohex-2-en-3-ylsulfanyl)benzoic acid

5-fluoro-2-(4-iminohex-2-en-3-ylsulfanyl)benzoic acid (PubChem CID 91390470) has the molecular formula C13H14FNO2S and a molecular weight of 267.32 g/mol. Its IUPAC name is 5-fluoro-2-(4-iminohex-2-en-3-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-(4-iminohex-2-en-3-ylsulfanyl)benzoic acid
PubChem CID91390470
Molecular FormulaC13H14FNO2S
Molecular Weight267.32 g/mol
Exact Mass267.07
IUPAC Name5-fluoro-2-(4-iminohex-2-en-3-ylsulfanyl)benzoic acid
SMILES[H]/N=C(\CC)C(=CC)Sc1ccc(F)cc1C(=O)O
InChIInChI=1S/C13H14FNO2S/c1-3-10(15)11(4-2)18-12-6-5-8(14)7-9(12)13(16)17/h4-7,15H,3H2,1-2H3,(H,16,17)/b11-4?,15-10+
InChIKeyWOFQKMLHGWOOGQ-FMCRLTNYSA-N
XLogP3.95
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(4-iminohex-2-en-3-ylsulfanyl)benzoic acid?
The IUPAC name of 5-fluoro-2-(4-iminohex-2-en-3-ylsulfanyl)benzoic acid (CID 91390470) is 5-fluoro-2-(4-iminohex-2-en-3-ylsulfanyl)benzoic acid.
What is the SMILES notation for 5-fluoro-2-(4-iminohex-2-en-3-ylsulfanyl)benzoic acid?
The canonical SMILES for 5-fluoro-2-(4-iminohex-2-en-3-ylsulfanyl)benzoic acid is [H]/N=C(\CC)C(=CC)Sc1ccc(F)cc1C(=O)O.
What is the InChIKey of 5-fluoro-2-(4-iminohex-2-en-3-ylsulfanyl)benzoic acid?
The InChIKey is WOFQKMLHGWOOGQ-FMCRLTNYSA-N. The full InChI is InChI=1S/C13H14FNO2S/c1-3-10(15)11(4-2)18-12-6-5-8(14)7-9(12)13(16)17/h4-7,15H,3H2,1-2H3,(H,16,17)/b11-4?,15-10+.
What are the key properties of 5-fluoro-2-(4-iminohex-2-en-3-ylsulfanyl)benzoic acid?
5-fluoro-2-(4-iminohex-2-en-3-ylsulfanyl)benzoic acid has a molecular weight of 267.32 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(4-iminohex-2-en-3-ylsulfanyl)benzoic acid is sourced from PubChem (CID 91390470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).