(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(2,2-difluoro-3-methylcyclopropyl)methanone

C13H21F2NO3S — CID 136533642

IUPAC(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(2,2-difluoro-3-methylcyclopropyl)methanone
SMILESCCC1(CC)CN(C(=O)C2C(C)C2(F)F)CCS1(=O)=O
InChIInChI=1S/C13H21F2NO3S/c1-4-12(5-2)8-16(6-7-20(12,18)19)11(17)10-9(3)13(10,14)15/h9-10H,4-8H2,1-3H3
InChIKeyJEJMWYBXIWCCOL-UHFFFAOYSA-N
MW309.38 g/mol
LogP1.70
Rot. Bonds3

About (2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(2,2-difluoro-3-methylcyclopropyl)methanone

(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(2,2-difluoro-3-methylcyclopropyl)methanone (PubChem CID 136533642) has the molecular formula C13H21F2NO3S and a molecular weight of 309.38 g/mol. Its IUPAC name is (2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(2,2-difluoro-3-methylcyclopropyl)methanone.

Molecular Properties

Compound Name(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(2,2-difluoro-3-methylcyclopropyl)methanone
PubChem CID136533642
Molecular FormulaC13H21F2NO3S
Molecular Weight309.38 g/mol
Exact Mass309.12
IUPAC Name(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(2,2-difluoro-3-methylcyclopropyl)methanone
SMILESCCC1(CC)CN(C(=O)C2C(C)C2(F)F)CCS1(=O)=O
InChIInChI=1S/C13H21F2NO3S/c1-4-12(5-2)8-16(6-7-20(12,18)19)11(17)10-9(3)13(10,14)15/h9-10H,4-8H2,1-3H3
InChIKeyJEJMWYBXIWCCOL-UHFFFAOYSA-N
XLogP1.70
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2,2-difluoro-3-methylcyclopropyl)-(3-fluoroazetidin-1-yl)methanone
CID 130661032
1-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-2-amine;hydrochloride
CID 120857101
(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methanone
CID 97226647
[(1R)-2,2-difluorocyclopropyl]-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]methanone
CID 147863064
(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-pyrrolidin-3-ylmethanone
CID 119807946
(3-aminocyclopentyl)-(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride
CID 119807906
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 120795296
2-amino-1-(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 119337416
1-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)propan-1-one
CID 134571880
3-amino-1-(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 119337414
ethane;1-[1-(1-ethylpiperidine-4-carbonyl)-3,3-difluoropiperidin-4-yl]ethanone
CID 168882457
3-chloro-5-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,2-thiazole-4-carbonitrile
CID 133496820

Frequently Asked Questions

What is the IUPAC name of (2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(2,2-difluoro-3-methylcyclopropyl)methanone?
The IUPAC name of (2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(2,2-difluoro-3-methylcyclopropyl)methanone (CID 136533642) is (2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(2,2-difluoro-3-methylcyclopropyl)methanone.
What is the SMILES notation for (2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(2,2-difluoro-3-methylcyclopropyl)methanone?
The canonical SMILES for (2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(2,2-difluoro-3-methylcyclopropyl)methanone is CCC1(CC)CN(C(=O)C2C(C)C2(F)F)CCS1(=O)=O.
What is the InChIKey of (2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(2,2-difluoro-3-methylcyclopropyl)methanone?
The InChIKey is JEJMWYBXIWCCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO3S/c1-4-12(5-2)8-16(6-7-20(12,18)19)11(17)10-9(3)13(10,14)15/h9-10H,4-8H2,1-3H3.
What are the key properties of (2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(2,2-difluoro-3-methylcyclopropyl)methanone?
(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(2,2-difluoro-3-methylcyclopropyl)methanone has a molecular weight of 309.38 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(2,2-difluoro-3-methylcyclopropyl)methanone is sourced from PubChem (CID 136533642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).