4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,1-dihydroxy-1,4-thiazinane

C12H17NO4S — CID 174913050

IUPAC4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,1-dihydroxy-1,4-thiazinane
SMILESOS1(O)CCN(c2cccc3c2OCCO3)CC1
InChIInChI=1S/C12H17NO4S/c14-18(15)8-4-13(5-9-18)10-2-1-3-11-12(10)17-7-6-16-11/h1-3,14-15H,4-9H2
InChIKeyLOGBZTCCUPJGPZ-UHFFFAOYSA-N
MW271.34 g/mol
LogP2.03
Rot. Bonds1

About 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,1-dihydroxy-1,4-thiazinane

4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,1-dihydroxy-1,4-thiazinane (PubChem CID 174913050) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,1-dihydroxy-1,4-thiazinane.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,1-dihydroxy-1,4-thiazinane
PubChem CID174913050
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,1-dihydroxy-1,4-thiazinane
SMILESOS1(O)CCN(c2cccc3c2OCCO3)CC1
InChIInChI=1S/C12H17NO4S/c14-18(15)8-4-13(5-9-18)10-2-1-3-11-12(10)17-7-6-16-11/h1-3,14-15H,4-9H2
InChIKeyLOGBZTCCUPJGPZ-UHFFFAOYSA-N
XLogP2.03
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,3,5,5-tetradeuterio-1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine;hydrochloride
CID 169439716
2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethanol
CID 10683038
2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethanethiol
CID 125482847
(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butanoic acid
CID 141075686
ethane;methyl 2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]acetate
CID 69265331
[3-[[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]methyl]phenyl]boronic acid
CID 20651358
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(3H-inden-1-yl)ethyl]piperazine
CID 10451312
3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propan-1-one
CID 10429748
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-6-yl)piperidin-4-amine
CID 15839978
(1S,2R)-2-[[1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-4-yl]amino]-2,3-dihydro-1H-inden-1-ol
CID 70105865
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(2,6-dimethylphenyl)sulfanylethyl]piperazine
CID 139958750
(1S,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-1-ol
CID 10948660

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,1-dihydroxy-1,4-thiazinane?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,1-dihydroxy-1,4-thiazinane (CID 174913050) is 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,1-dihydroxy-1,4-thiazinane.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,1-dihydroxy-1,4-thiazinane?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,1-dihydroxy-1,4-thiazinane is OS1(O)CCN(c2cccc3c2OCCO3)CC1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,1-dihydroxy-1,4-thiazinane?
The InChIKey is LOGBZTCCUPJGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c14-18(15)8-4-13(5-9-18)10-2-1-3-11-12(10)17-7-6-16-11/h1-3,14-15H,4-9H2.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,1-dihydroxy-1,4-thiazinane?
4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,1-dihydroxy-1,4-thiazinane has a molecular weight of 271.34 g/mol, XLogP of 2.03, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,1-dihydroxy-1,4-thiazinane is sourced from PubChem (CID 174913050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).