1-(5-fluoro-2-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one

C12H13FO2S2 — CID 155106307

IUPAC1-(5-fluoro-2-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
SMILESCOc1ccc(F)cc1C(=O)C=C(SC)SC
InChIInChI=1S/C12H13FO2S2/c1-15-11-5-4-8(13)6-9(11)10(14)7-12(16-2)17-3/h4-7H,1-3H3
InChIKeyAUEHZKIVAVBGSV-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.58
Rot. Bonds5

About 1-(5-fluoro-2-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one

1-(5-fluoro-2-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one (PubChem CID 155106307) has the molecular formula C12H13FO2S2 and a molecular weight of 272.37 g/mol. Its IUPAC name is 1-(5-fluoro-2-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(5-fluoro-2-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
PubChem CID155106307
Molecular FormulaC12H13FO2S2
Molecular Weight272.37 g/mol
Exact Mass272.03
IUPAC Name1-(5-fluoro-2-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
SMILESCOc1ccc(F)cc1C(=O)C=C(SC)SC
InChIInChI=1S/C12H13FO2S2/c1-15-11-5-4-8(13)6-9(11)10(14)7-12(16-2)17-3/h4-7H,1-3H3
InChIKeyAUEHZKIVAVBGSV-UHFFFAOYSA-N
XLogP3.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(5-fluoro-2-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-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

(E)-1-(5-fluoro-2-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 25486909
2-bromo-2,2-difluoro-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 131390571
2-amino-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 79002350
(5-chloro-2-methoxyphenyl)-(5-fluoro-2-methoxyphenyl)methanone
CID 43339633
1-(5-fluoro-2-methoxyphenyl)hexan-1-one
CID 43161521
N-(4-acetamidophenyl)-5-fluoro-2-methoxybenzamide
CID 31063829
1-(5-fluoro-2-methoxyphenyl)-3-methylbutan-1-one
CID 43161544
(2-bromo-4-fluorophenyl)-(5-fluoro-2-methoxyphenyl)methanone
CID 43339651
(5-fluoro-2-methoxyphenyl)-(3-fluorophenyl)methanone
CID 43339656
(5-fluoro-2-methoxyphenyl)-(4-hydroxyphenyl)methanone
CID 82086032
3-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-3-oxopropanoic acid
CID 116918063
1-(5-fluoro-2-methoxyphenyl)-2-methyl-3-(methylamino)propan-1-one
CID 116586971

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one?
The IUPAC name of 1-(5-fluoro-2-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one (CID 155106307) is 1-(5-fluoro-2-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one.
What is the SMILES notation for 1-(5-fluoro-2-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one?
The canonical SMILES for 1-(5-fluoro-2-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one is COc1ccc(F)cc1C(=O)C=C(SC)SC.
What is the InChIKey of 1-(5-fluoro-2-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one?
The InChIKey is AUEHZKIVAVBGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO2S2/c1-15-11-5-4-8(13)6-9(11)10(14)7-12(16-2)17-3/h4-7H,1-3H3.
What are the key properties of 1-(5-fluoro-2-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one?
1-(5-fluoro-2-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one has a molecular weight of 272.37 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one is sourced from PubChem (CID 155106307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).