1-(1,1-dioxothiolan-3-yl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine

C13H18FNO2S — CID 113289751

IUPAC1-(1,1-dioxothiolan-3-yl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine
SMILESCNC(c1cc(C)cc(F)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H18FNO2S/c1-9-5-11(7-12(14)6-9)13(15-2)10-3-4-18(16,17)8-10/h5-7,10,13,15H,3-4,8H2,1-2H3
InChIKeyBGLFUNBICKKSJN-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.83
Rot. Bonds3

About 1-(1,1-dioxothiolan-3-yl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine

1-(1,1-dioxothiolan-3-yl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine (PubChem CID 113289751) has the molecular formula C13H18FNO2S and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine
PubChem CID113289751
Molecular FormulaC13H18FNO2S
Molecular Weight271.36 g/mol
Exact Mass271.10
IUPAC Name1-(1,1-dioxothiolan-3-yl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine
SMILESCNC(c1cc(C)cc(F)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H18FNO2S/c1-9-5-11(7-12(14)6-9)13(15-2)10-3-4-18(16,17)8-10/h5-7,10,13,15H,3-4,8H2,1-2H3
InChIKeyBGLFUNBICKKSJN-UHFFFAOYSA-N
XLogP1.83
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(1,1-dioxothiolan-3-yl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine 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-cyclobutyl-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine
CID 79705578
1-(3-fluoro-5-methylphenyl)-N-methyl-1-(oxan-4-yl)methanamine
CID 79703603
1-(1,1-dioxothiolan-3-yl)-N-methyl-1-pyrimidin-5-ylmethanamine
CID 115336731
1-(1,1-dioxothiolan-3-yl)-1-(furan-3-yl)-N-methylmethanamine
CID 115336729
1-(2,3-dihydro-1H-inden-2-yl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine
CID 79703756
1-(2,5-dimethylfuran-3-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine
CID 64906824
1-(4-cyclopropyloxyphenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine
CID 114519704
[(1,1-dioxothiolan-3-yl)-(2-fluoro-4,6-dimethylphenyl)methyl]hydrazine
CID 106884400
1-(6-bicyclo[3.1.0]hexanyl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine
CID 105016349
1-cyclobutyl-1-(3,5-difluorophenyl)-N-methylmethanamine
CID 64986686
1-(3-fluoro-5-methylphenyl)-N-methyl-1-(1,2,3,4-tetrahydronaphthalen-2-yl)methanamine
CID 79697550
1-(3-fluoro-5-methylphenyl)-N-methyl-1-(2-methylcyclopropyl)methanamine
CID 79704372

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine (CID 113289751) is 1-(1,1-dioxothiolan-3-yl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine is CNC(c1cc(C)cc(F)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine?
The InChIKey is BGLFUNBICKKSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2S/c1-9-5-11(7-12(14)6-9)13(15-2)10-3-4-18(16,17)8-10/h5-7,10,13,15H,3-4,8H2,1-2H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine?
1-(1,1-dioxothiolan-3-yl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine has a molecular weight of 271.36 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine is sourced from PubChem (CID 113289751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).