1-[3-(difluoromethoxy)phenyl]thian-1-ium-4-one

C12H13F2O2S+ — CID 164728406

IUPAC1-[3-(difluoromethoxy)phenyl]thian-1-ium-4-one
SMILESO=C1CC[S+](c2cccc(OC(F)F)c2)CC1
InChIInChI=1S/C12H13F2O2S/c13-12(14)16-10-2-1-3-11(8-10)17-6-4-9(15)5-7-17/h1-3,8,12H,4-7H2/q+1
InChIKeyYVSUCGLNANCJDM-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.63
Rot. Bonds3

About 1-[3-(difluoromethoxy)phenyl]thian-1-ium-4-one

1-[3-(difluoromethoxy)phenyl]thian-1-ium-4-one (PubChem CID 164728406) has the molecular formula C12H13F2O2S+ and a molecular weight of 259.30 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)phenyl]thian-1-ium-4-one.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)phenyl]thian-1-ium-4-one
PubChem CID164728406
Molecular FormulaC12H13F2O2S+
Molecular Weight259.30 g/mol
Exact Mass259.06
IUPAC Name1-[3-(difluoromethoxy)phenyl]thian-1-ium-4-one
SMILESO=C1CC[S+](c2cccc(OC(F)F)c2)CC1
InChIInChI=1S/C12H13F2O2S/c13-12(14)16-10-2-1-3-11(8-10)17-6-4-9(15)5-7-17/h1-3,8,12H,4-7H2/q+1
InChIKeyYVSUCGLNANCJDM-UHFFFAOYSA-N
XLogP2.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[3-(difluoromethoxy)phenyl]thian-1-ium-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(difluoromethoxy)phenyl]piperidin-4-one
CID 121456125
CID 171643489
CID 171643489
(2S)-2-[3-(difluoromethoxy)phenyl]aziridine
CID 55264090
1-[3-(difluoromethoxy)-5-methylphenyl]thiolan-1-ium
CID 165064999
(2S)-2-amino-2-[3-(difluoromethoxy)phenyl]acetic acid
CID 66512368
1,3-bis[3-(difluoromethoxy)phenyl]propane-1,3-dione
CID 19588274
1-(difluoromethoxy)-3-prop-1-en-2-ylbenzene
CID 171472865
1-(difluoromethoxy)-3-(trifluoromethyl)benzene
CID 13405100
2-bromo-2-[3-(difluoromethoxy)phenyl]acetic acid
CID 129188057
(2S)-2-[3-(difluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 170914332
1-[3-(difluoromethoxy)phenyl]-2-methylpropan-1-one
CID 59682159
3-(difluoromethoxy)benzonitrile
CID 2736988

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)phenyl]thian-1-ium-4-one?
The IUPAC name of 1-[3-(difluoromethoxy)phenyl]thian-1-ium-4-one (CID 164728406) is 1-[3-(difluoromethoxy)phenyl]thian-1-ium-4-one.
What is the SMILES notation for 1-[3-(difluoromethoxy)phenyl]thian-1-ium-4-one?
The canonical SMILES for 1-[3-(difluoromethoxy)phenyl]thian-1-ium-4-one is O=C1CC[S+](c2cccc(OC(F)F)c2)CC1.
What is the InChIKey of 1-[3-(difluoromethoxy)phenyl]thian-1-ium-4-one?
The InChIKey is YVSUCGLNANCJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2O2S/c13-12(14)16-10-2-1-3-11(8-10)17-6-4-9(15)5-7-17/h1-3,8,12H,4-7H2/q+1.
What are the key properties of 1-[3-(difluoromethoxy)phenyl]thian-1-ium-4-one?
1-[3-(difluoromethoxy)phenyl]thian-1-ium-4-one has a molecular weight of 259.30 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)phenyl]thian-1-ium-4-one is sourced from PubChem (CID 164728406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).