5-(1,3-benzodioxol-5-yl)-2-methyl-1,4-thiazinane 1-oxide

C12H15NO3S — CID 66241651

IUPAC5-(1,3-benzodioxol-5-yl)-2-methyl-1,4-thiazinane 1-oxide
SMILESCC1CNC(c2ccc3c(c2)OCO3)CS1=O
InChIInChI=1S/C12H15NO3S/c1-8-5-13-10(6-17(8)14)9-2-3-11-12(4-9)16-7-15-11/h2-4,8,10,13H,5-7H2,1H3
InChIKeyPNOJJTWHCMITGN-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.20
Rot. Bonds1

About 5-(1,3-benzodioxol-5-yl)-2-methyl-1,4-thiazinane 1-oxide

5-(1,3-benzodioxol-5-yl)-2-methyl-1,4-thiazinane 1-oxide (PubChem CID 66241651) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-2-methyl-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-2-methyl-1,4-thiazinane 1-oxide
PubChem CID66241651
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name5-(1,3-benzodioxol-5-yl)-2-methyl-1,4-thiazinane 1-oxide
SMILESCC1CNC(c2ccc3c(c2)OCO3)CS1=O
InChIInChI=1S/C12H15NO3S/c1-8-5-13-10(6-17(8)14)9-2-3-11-12(4-9)16-7-15-11/h2-4,8,10,13H,5-7H2,1H3
InChIKeyPNOJJTWHCMITGN-UHFFFAOYSA-N
XLogP1.20
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-yl)piperazine
CID 2771771
(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidine;hydrochloride
CID 66519216
4-(1,3-benzodioxol-5-yl)-6-methylpiperidine-3-carboxylic acid
CID 82624474
2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione
CID 121015997
methyl 5-(1,3-benzodioxol-5-yl)pyrazolidine-3-carboxylate
CID 78292346
methyl (3R,4R)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate
CID 129463108
(6S)-6-(1,3-benzodioxol-5-yl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one
CID 96544534
3-(1,3-benzodioxol-5-yl)-5-methylpyrazolidin-4-amine
CID 74796918
2-(1,3-benzodioxol-5-yl)-1,3-oxazolidine
CID 71380359
5-[(1R,2R)-2-methylcyclohexyl]-1,3-benzodioxole
CID 50930797
[2-(1,3-benzodioxol-5-yl)piperidin-4-yl]methanol
CID 83918973
(6S,7R)-8-(1,3-benzodioxol-5-yl)-6,7-dimethyl-7,8-dihydro-6H-benzo[f][1,3]benzodioxol-5-one
CID 10903863

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-2-methyl-1,4-thiazinane 1-oxide?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-2-methyl-1,4-thiazinane 1-oxide (CID 66241651) is 5-(1,3-benzodioxol-5-yl)-2-methyl-1,4-thiazinane 1-oxide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-2-methyl-1,4-thiazinane 1-oxide?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-2-methyl-1,4-thiazinane 1-oxide is CC1CNC(c2ccc3c(c2)OCO3)CS1=O.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-2-methyl-1,4-thiazinane 1-oxide?
The InChIKey is PNOJJTWHCMITGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-8-5-13-10(6-17(8)14)9-2-3-11-12(4-9)16-7-15-11/h2-4,8,10,13H,5-7H2,1H3.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-2-methyl-1,4-thiazinane 1-oxide?
5-(1,3-benzodioxol-5-yl)-2-methyl-1,4-thiazinane 1-oxide has a molecular weight of 253.32 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-2-methyl-1,4-thiazinane 1-oxide is sourced from PubChem (CID 66241651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).