4-[2-(bromomethyl)-4-fluorophenyl]-3-methyl-1,4-thiazinane 1,1-dioxide

C12H15BrFNO2S — CID 107085438

IUPAC4-[2-(bromomethyl)-4-fluorophenyl]-3-methyl-1,4-thiazinane 1,1-dioxide
SMILESCC1CS(=O)(=O)CCN1c1ccc(F)cc1CBr
InChIInChI=1S/C12H15BrFNO2S/c1-9-8-18(16,17)5-4-15(9)12-3-2-11(14)6-10(12)7-13/h2-3,6,9H,4-5,7-8H2,1H3
InChIKeyRNSBDBNGGLFOIE-UHFFFAOYSA-N
MW336.23 g/mol
LogP2.34
Rot. Bonds2

About 4-[2-(bromomethyl)-4-fluorophenyl]-3-methyl-1,4-thiazinane 1,1-dioxide

4-[2-(bromomethyl)-4-fluorophenyl]-3-methyl-1,4-thiazinane 1,1-dioxide (PubChem CID 107085438) has the molecular formula C12H15BrFNO2S and a molecular weight of 336.23 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-4-fluorophenyl]-3-methyl-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[2-(bromomethyl)-4-fluorophenyl]-3-methyl-1,4-thiazinane 1,1-dioxide
PubChem CID107085438
Molecular FormulaC12H15BrFNO2S
Molecular Weight336.23 g/mol
Exact Mass335.00
IUPAC Name4-[2-(bromomethyl)-4-fluorophenyl]-3-methyl-1,4-thiazinane 1,1-dioxide
SMILESCC1CS(=O)(=O)CCN1c1ccc(F)cc1CBr
InChIInChI=1S/C12H15BrFNO2S/c1-9-8-18(16,17)5-4-15(9)12-3-2-11(14)6-10(12)7-13/h2-3,6,9H,4-5,7-8H2,1H3
InChIKeyRNSBDBNGGLFOIE-UHFFFAOYSA-N
XLogP2.34
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-(bromomethyl)-4-fluorophenyl]-3-methyl-1,4-thiazinane 1,1-dioxide 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

5-fluoro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid
CID 102884312
[5-chloro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methanol
CID 102884600
(1S)-1-[3-fluoro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanol
CID 102884592
N-[[3-fluoro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]propan-2-amine
CID 102884919
2,4-difluoro-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)aniline
CID 102882483
[4-bromo-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methanamine
CID 102882649
N-[[4-bromo-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]propan-2-amine
CID 102884920
2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)benzonitrile
CID 102883416
1-[3-bromo-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methylethanamine
CID 102883963
2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)aniline
CID 102882511
1-[2-(bromomethyl)-4-fluorophenyl]-3,4-dimethylpiperidine
CID 107085212
N-[[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]propan-1-amine
CID 102884896

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)-4-fluorophenyl]-3-methyl-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[2-(bromomethyl)-4-fluorophenyl]-3-methyl-1,4-thiazinane 1,1-dioxide (CID 107085438) is 4-[2-(bromomethyl)-4-fluorophenyl]-3-methyl-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[2-(bromomethyl)-4-fluorophenyl]-3-methyl-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[2-(bromomethyl)-4-fluorophenyl]-3-methyl-1,4-thiazinane 1,1-dioxide is CC1CS(=O)(=O)CCN1c1ccc(F)cc1CBr.
What is the InChIKey of 4-[2-(bromomethyl)-4-fluorophenyl]-3-methyl-1,4-thiazinane 1,1-dioxide?
The InChIKey is RNSBDBNGGLFOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2S/c1-9-8-18(16,17)5-4-15(9)12-3-2-11(14)6-10(12)7-13/h2-3,6,9H,4-5,7-8H2,1H3.
What are the key properties of 4-[2-(bromomethyl)-4-fluorophenyl]-3-methyl-1,4-thiazinane 1,1-dioxide?
4-[2-(bromomethyl)-4-fluorophenyl]-3-methyl-1,4-thiazinane 1,1-dioxide has a molecular weight of 336.23 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-4-fluorophenyl]-3-methyl-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 107085438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).