4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-(ethylamino)butan-1-ol

C14H21NO3S — CID 115479324

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-(ethylamino)butan-1-ol
SMILESCCNC(CCO)CSc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H21NO3S/c1-2-15-11(5-6-16)10-19-12-3-4-13-14(9-12)18-8-7-17-13/h3-4,9,11,15-16H,2,5-8,10H2,1H3
InChIKeyAQNOVCLGVQDKRU-UHFFFAOYSA-N
MW283.39 g/mol
LogP1.91
Rot. Bonds7

About 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-(ethylamino)butan-1-ol

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-(ethylamino)butan-1-ol (PubChem CID 115479324) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-(ethylamino)butan-1-ol.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-(ethylamino)butan-1-ol
PubChem CID115479324
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-(ethylamino)butan-1-ol
SMILESCCNC(CCO)CSc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H21NO3S/c1-2-15-11(5-6-16)10-19-12-3-4-13-14(9-12)18-8-7-17-13/h3-4,9,11,15-16H,2,5-8,10H2,1H3
InChIKeyAQNOVCLGVQDKRU-UHFFFAOYSA-N
XLogP1.91
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-(ethylamino)butan-1-ol with MolForge

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-ethylpentan-2-amine
CID 115480401
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(methylamino)propan-1-ol
CID 115479483
(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(ethylamino)propan-1-ol
CID 97031545
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanamide
CID 115478922
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylhexan-2-amine
CID 115479339
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanoate
CID 115478919
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-ethyl-3-methylpentan-2-amine
CID 115480435
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-pentan-3-ylacetamide
CID 7457789
(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol
CID 95445608
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol
CID 64813643
3-(ethylamino)-4-(2-methylfuran-3-yl)sulfanylbutan-1-ol
CID 107784101
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-3-(propylamino)butan-1-ol
CID 115479207

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-(ethylamino)butan-1-ol?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-(ethylamino)butan-1-ol (CID 115479324) is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-(ethylamino)butan-1-ol.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-(ethylamino)butan-1-ol?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-(ethylamino)butan-1-ol is CCNC(CCO)CSc1ccc2c(c1)OCCO2.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-(ethylamino)butan-1-ol?
The InChIKey is AQNOVCLGVQDKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-2-15-11(5-6-16)10-19-12-3-4-13-14(9-12)18-8-7-17-13/h3-4,9,11,15-16H,2,5-8,10H2,1H3.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-(ethylamino)butan-1-ol?
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-(ethylamino)butan-1-ol has a molecular weight of 283.39 g/mol, XLogP of 1.91, 7 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-6-ylsulfanyl)-3-(ethylamino)butan-1-ol is sourced from PubChem (CID 115479324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).