2-[(2,4-dimethoxyphenyl)methyl]-6,6-difluorothiazinane

C13H17F2NO2S — CID 123741698

IUPAC2-[(2,4-dimethoxyphenyl)methyl]-6,6-difluorothiazinane
SMILESCOc1ccc(CN2CCCC(F)(F)S2)c(OC)c1
InChIInChI=1S/C13H17F2NO2S/c1-17-11-5-4-10(12(8-11)18-2)9-16-7-3-6-13(14,15)19-16/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyPJPVNJOSQMRSBF-UHFFFAOYSA-N
MW289.35 g/mol
LogP3.54
Rot. Bonds4

About 2-[(2,4-dimethoxyphenyl)methyl]-6,6-difluorothiazinane

2-[(2,4-dimethoxyphenyl)methyl]-6,6-difluorothiazinane (PubChem CID 123741698) has the molecular formula C13H17F2NO2S and a molecular weight of 289.35 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyphenyl)methyl]-6,6-difluorothiazinane.

Molecular Properties

Compound Name2-[(2,4-dimethoxyphenyl)methyl]-6,6-difluorothiazinane
PubChem CID123741698
Molecular FormulaC13H17F2NO2S
Molecular Weight289.35 g/mol
Exact Mass289.09
IUPAC Name2-[(2,4-dimethoxyphenyl)methyl]-6,6-difluorothiazinane
SMILESCOc1ccc(CN2CCCC(F)(F)S2)c(OC)c1
InChIInChI=1S/C13H17F2NO2S/c1-17-11-5-4-10(12(8-11)18-2)9-16-7-3-6-13(14,15)19-16/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyPJPVNJOSQMRSBF-UHFFFAOYSA-N
XLogP3.54
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,4-dimethoxyphenyl)methyl]-3H-1,2,4-thiadiazole
CID 150222873
1-[(2,4-dimethoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane
CID 64951779
1-[(2,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1126160
(3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-ol
CID 754063
tert-butyl (4R)-2-[(2,4-dimethoxyphenyl)methyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 97305379
[(3R)-1-[(2,4-dimethoxyphenyl)methyl]-3-(2-phenylethyl)piperidin-3-yl]methanol
CID 25309995
1-[(2,4-dimethoxyphenyl)methyl]pyrrole
CID 63363175
1-[(2,4-dimethoxyphenyl)methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 75493797
[1-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120781034
1-[(2,4-dimethoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)azepane
CID 46366535
1-[3-(2,4-dimethoxyphenyl)-2-fluoro-2-methylpropyl]-2,4-dimethoxybenzene
CID 175463366
2-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-4-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one
CID 135933162

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl]-6,6-difluorothiazinane?
The IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl]-6,6-difluorothiazinane (CID 123741698) is 2-[(2,4-dimethoxyphenyl)methyl]-6,6-difluorothiazinane.
What is the SMILES notation for 2-[(2,4-dimethoxyphenyl)methyl]-6,6-difluorothiazinane?
The canonical SMILES for 2-[(2,4-dimethoxyphenyl)methyl]-6,6-difluorothiazinane is COc1ccc(CN2CCCC(F)(F)S2)c(OC)c1.
What is the InChIKey of 2-[(2,4-dimethoxyphenyl)methyl]-6,6-difluorothiazinane?
The InChIKey is PJPVNJOSQMRSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2S/c1-17-11-5-4-10(12(8-11)18-2)9-16-7-3-6-13(14,15)19-16/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of 2-[(2,4-dimethoxyphenyl)methyl]-6,6-difluorothiazinane?
2-[(2,4-dimethoxyphenyl)methyl]-6,6-difluorothiazinane has a molecular weight of 289.35 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethoxyphenyl)methyl]-6,6-difluorothiazinane is sourced from PubChem (CID 123741698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).