4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-3-(propylamino)butan-1-ol

C15H23NO4S — CID 115479207

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-3-(propylamino)butan-1-ol
SMILESCCCNC(CCO)CS(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H23NO4S/c1-2-6-16-12(5-7-17)11-21(18)13-3-4-14-15(10-13)20-9-8-19-14/h3-4,10,12,16-17H,2,5-9,11H2,1H3
InChIKeyJCUBFZXVLWUFLP-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.32
Rot. Bonds8

About 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-3-(propylamino)butan-1-ol

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-3-(propylamino)butan-1-ol (PubChem CID 115479207) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-3-(propylamino)butan-1-ol.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-3-(propylamino)butan-1-ol
PubChem CID115479207
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-3-(propylamino)butan-1-ol
SMILESCCCNC(CCO)CS(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H23NO4S/c1-2-6-16-12(5-7-17)11-21(18)13-3-4-14-15(10-13)20-9-8-19-14/h3-4,10,12,16-17H,2,5-9,11H2,1H3
InChIKeyJCUBFZXVLWUFLP-UHFFFAOYSA-N
XLogP1.32
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylpentan-2-amine
CID 115479211
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylpentan-2-amine
CID 115479156
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-ethyl-3-methoxypropan-2-amine
CID 107508873
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethyl]propan-1-amine
CID 115480272
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-N-ethyl-3-methylbutan-2-amine
CID 115480290
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-(ethylamino)butan-1-ol
CID 115479324
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)pentan-2-amine
CID 113318461
1-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethanamine
CID 115479181
(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(ethylamino)propan-1-ol
CID 97031545
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)propan-2-one
CID 115480444
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylcyclopentan-1-amine
CID 115479129
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylbutan-2-amine
CID 64647458

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-3-(propylamino)butan-1-ol?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-3-(propylamino)butan-1-ol (CID 115479207) is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-3-(propylamino)butan-1-ol.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-3-(propylamino)butan-1-ol?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-3-(propylamino)butan-1-ol is CCCNC(CCO)CS(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-3-(propylamino)butan-1-ol?
The InChIKey is JCUBFZXVLWUFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-2-6-16-12(5-7-17)11-21(18)13-3-4-14-15(10-13)20-9-8-19-14/h3-4,10,12,16-17H,2,5-9,11H2,1H3.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-3-(propylamino)butan-1-ol?
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-3-(propylamino)butan-1-ol has a molecular weight of 313.42 g/mol, XLogP of 1.32, 8 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-ylsulfinyl)-3-(propylamino)butan-1-ol is sourced from PubChem (CID 115479207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).