3-(3-amino-4-fluorophenyl)sulfanyl-2-methoxyprop-1-en-1-one

C10H10FNO2S — CID 86641275

IUPAC3-(3-amino-4-fluorophenyl)sulfanyl-2-methoxyprop-1-en-1-one
SMILESCOC(=C=O)CSc1ccc(F)c(N)c1
InChIInChI=1S/C10H10FNO2S/c1-14-7(5-13)6-15-8-2-3-9(11)10(12)4-8/h2-4H,6,12H2,1H3
InChIKeyNBMAHRACHMDFKN-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.86
Rot. Bonds4

About 3-(3-amino-4-fluorophenyl)sulfanyl-2-methoxyprop-1-en-1-one

3-(3-amino-4-fluorophenyl)sulfanyl-2-methoxyprop-1-en-1-one (PubChem CID 86641275) has the molecular formula C10H10FNO2S and a molecular weight of 227.26 g/mol. Its IUPAC name is 3-(3-amino-4-fluorophenyl)sulfanyl-2-methoxyprop-1-en-1-one.

Molecular Properties

Compound Name3-(3-amino-4-fluorophenyl)sulfanyl-2-methoxyprop-1-en-1-one
PubChem CID86641275
Molecular FormulaC10H10FNO2S
Molecular Weight227.26 g/mol
Exact Mass227.04
IUPAC Name3-(3-amino-4-fluorophenyl)sulfanyl-2-methoxyprop-1-en-1-one
SMILESCOC(=C=O)CSc1ccc(F)c(N)c1
InChIInChI=1S/C10H10FNO2S/c1-14-7(5-13)6-15-8-2-3-9(11)10(12)4-8/h2-4H,6,12H2,1H3
InChIKeyNBMAHRACHMDFKN-UHFFFAOYSA-N
XLogP1.86
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-fluorophenyl)sulfanyl-2-methoxyprop-1-en-1-one?
The IUPAC name of 3-(3-amino-4-fluorophenyl)sulfanyl-2-methoxyprop-1-en-1-one (CID 86641275) is 3-(3-amino-4-fluorophenyl)sulfanyl-2-methoxyprop-1-en-1-one.
What is the SMILES notation for 3-(3-amino-4-fluorophenyl)sulfanyl-2-methoxyprop-1-en-1-one?
The canonical SMILES for 3-(3-amino-4-fluorophenyl)sulfanyl-2-methoxyprop-1-en-1-one is COC(=C=O)CSc1ccc(F)c(N)c1.
What is the InChIKey of 3-(3-amino-4-fluorophenyl)sulfanyl-2-methoxyprop-1-en-1-one?
The InChIKey is NBMAHRACHMDFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO2S/c1-14-7(5-13)6-15-8-2-3-9(11)10(12)4-8/h2-4H,6,12H2,1H3.
What are the key properties of 3-(3-amino-4-fluorophenyl)sulfanyl-2-methoxyprop-1-en-1-one?
3-(3-amino-4-fluorophenyl)sulfanyl-2-methoxyprop-1-en-1-one has a molecular weight of 227.26 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-fluorophenyl)sulfanyl-2-methoxyprop-1-en-1-one is sourced from PubChem (CID 86641275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).