2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylthiomorpholin-3-yl)methanone

C14H17NO3S — CID 103595473

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylthiomorpholin-3-yl)methanone
SMILESCN1CCSCC1C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H17NO3S/c1-15-4-7-19-9-11(15)14(16)10-2-3-12-13(8-10)18-6-5-17-12/h2-3,8,11H,4-7,9H2,1H3
InChIKeyWMIRFERUVINMRB-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.69
Rot. Bonds2

About 2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylthiomorpholin-3-yl)methanone

2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylthiomorpholin-3-yl)methanone (PubChem CID 103595473) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylthiomorpholin-3-yl)methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylthiomorpholin-3-yl)methanone
PubChem CID103595473
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylthiomorpholin-3-yl)methanone
SMILESCN1CCSCC1C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H17NO3S/c1-15-4-7-19-9-11(15)14(16)10-2-3-12-13(8-10)18-6-5-17-12/h2-3,8,11H,4-7,9H2,1H3
InChIKeyWMIRFERUVINMRB-UHFFFAOYSA-N
XLogP1.69
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 772237
[(3aS,6aS)-2-imino-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-3-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 124982524
2,3-dihydro-1,4-benzodioxin-6-yl-(5-methyloxolan-2-yl)methanone
CID 81330292
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylpiperazin-1-yl)methanone chloride
CID 53314046
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclopropane-1-carboxylic acid
CID 144816963
methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclopropane-1-carboxylate
CID 123193611
1-[2-(1,3-benzodioxole-5-carbonyl)pyrrolidin-1-yl]ethanone
CID 82121597
2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 659279
1-(21-acetyl-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl)ethanone
CID 3935960
cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 43159932
2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone
CID 2890
cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclohexane-1-carboxylic acid
CID 26595670

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylthiomorpholin-3-yl)methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylthiomorpholin-3-yl)methanone (CID 103595473) is 2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylthiomorpholin-3-yl)methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylthiomorpholin-3-yl)methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylthiomorpholin-3-yl)methanone is CN1CCSCC1C(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylthiomorpholin-3-yl)methanone?
The InChIKey is WMIRFERUVINMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-15-4-7-19-9-11(15)14(16)10-2-3-12-13(8-10)18-6-5-17-12/h2-3,8,11H,4-7,9H2,1H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylthiomorpholin-3-yl)methanone?
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylthiomorpholin-3-yl)methanone has a molecular weight of 279.36 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylthiomorpholin-3-yl)methanone is sourced from PubChem (CID 103595473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).