1-[3-(4-amino-2,4-difluorocyclohexa-1,5-dien-1-yl)sulfanylphenyl]ethanone

C14H13F2NOS — CID 70406627

IUPAC1-[3-(4-amino-2,4-difluorocyclohexa-1,5-dien-1-yl)sulfanylphenyl]ethanone
SMILESCC(=O)c1cccc(SC2=C(F)CC(N)(F)C=C2)c1
InChIInChI=1S/C14H13F2NOS/c1-9(18)10-3-2-4-11(7-10)19-13-5-6-14(16,17)8-12(13)15/h2-7H,8,17H2,1H3
InChIKeyBMYXLGPVGHEBCP-UHFFFAOYSA-N
MW281.33 g/mol
LogP3.75
Rot. Bonds3

About 1-[3-(4-amino-2,4-difluorocyclohexa-1,5-dien-1-yl)sulfanylphenyl]ethanone

1-[3-(4-amino-2,4-difluorocyclohexa-1,5-dien-1-yl)sulfanylphenyl]ethanone (PubChem CID 70406627) has the molecular formula C14H13F2NOS and a molecular weight of 281.33 g/mol. Its IUPAC name is 1-[3-(4-amino-2,4-difluorocyclohexa-1,5-dien-1-yl)sulfanylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(4-amino-2,4-difluorocyclohexa-1,5-dien-1-yl)sulfanylphenyl]ethanone
PubChem CID70406627
Molecular FormulaC14H13F2NOS
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name1-[3-(4-amino-2,4-difluorocyclohexa-1,5-dien-1-yl)sulfanylphenyl]ethanone
SMILESCC(=O)c1cccc(SC2=C(F)CC(N)(F)C=C2)c1
InChIInChI=1S/C14H13F2NOS/c1-9(18)10-3-2-4-11(7-10)19-13-5-6-14(16,17)8-12(13)15/h2-7H,8,17H2,1H3
InChIKeyBMYXLGPVGHEBCP-UHFFFAOYSA-N
XLogP3.75
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-amino-2,4-difluorocyclohexa-1,5-dien-1-yl)sulfanylphenyl]ethanone?
The IUPAC name of 1-[3-(4-amino-2,4-difluorocyclohexa-1,5-dien-1-yl)sulfanylphenyl]ethanone (CID 70406627) is 1-[3-(4-amino-2,4-difluorocyclohexa-1,5-dien-1-yl)sulfanylphenyl]ethanone.
What is the SMILES notation for 1-[3-(4-amino-2,4-difluorocyclohexa-1,5-dien-1-yl)sulfanylphenyl]ethanone?
The canonical SMILES for 1-[3-(4-amino-2,4-difluorocyclohexa-1,5-dien-1-yl)sulfanylphenyl]ethanone is CC(=O)c1cccc(SC2=C(F)CC(N)(F)C=C2)c1.
What is the InChIKey of 1-[3-(4-amino-2,4-difluorocyclohexa-1,5-dien-1-yl)sulfanylphenyl]ethanone?
The InChIKey is BMYXLGPVGHEBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NOS/c1-9(18)10-3-2-4-11(7-10)19-13-5-6-14(16,17)8-12(13)15/h2-7H,8,17H2,1H3.
What are the key properties of 1-[3-(4-amino-2,4-difluorocyclohexa-1,5-dien-1-yl)sulfanylphenyl]ethanone?
1-[3-(4-amino-2,4-difluorocyclohexa-1,5-dien-1-yl)sulfanylphenyl]ethanone has a molecular weight of 281.33 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-amino-2,4-difluorocyclohexa-1,5-dien-1-yl)sulfanylphenyl]ethanone is sourced from PubChem (CID 70406627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).