1-(1,3-benzodioxol-5-yl)-2-(2-thiomorpholin-4-ylethylamino)ethanol

C15H22N2O3S — CID 106325129

IUPAC1-(1,3-benzodioxol-5-yl)-2-(2-thiomorpholin-4-ylethylamino)ethanol
SMILESOC(CNCCN1CCSCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H22N2O3S/c18-13(10-16-3-4-17-5-7-21-8-6-17)12-1-2-14-15(9-12)20-11-19-14/h1-2,9,13,16,18H,3-8,10-11H2
InChIKeyGNOFJZKLFLGMBO-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.09
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-2-(2-thiomorpholin-4-ylethylamino)ethanol

1-(1,3-benzodioxol-5-yl)-2-(2-thiomorpholin-4-ylethylamino)ethanol (PubChem CID 106325129) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(2-thiomorpholin-4-ylethylamino)ethanol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(2-thiomorpholin-4-ylethylamino)ethanol
PubChem CID106325129
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(2-thiomorpholin-4-ylethylamino)ethanol
SMILESOC(CNCCN1CCSCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H22N2O3S/c18-13(10-16-3-4-17-5-7-21-8-6-17)12-1-2-14-15(9-12)20-11-19-14/h1-2,9,13,16,18H,3-8,10-11H2
InChIKeyGNOFJZKLFLGMBO-UHFFFAOYSA-N
XLogP1.09
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromophenyl)-2-(2-thiomorpholin-4-ylethylamino)ethanol
CID 106325635
6-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]hexan-1-ol
CID 107851558
3-[2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]ethyl]-1,1-dimethylurea
CID 83113305
1-(1,3-benzodioxol-5-yl)-2-(4-methoxybutylamino)ethanol
CID 60970196
1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrazol-4-yl)methylamino]ethanol
CID 61349275
1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrrolidin-3-yl)methylamino]ethanol
CID 60908868
1-(1,3-benzodioxol-5-yl)-2-[3-(diethylamino)propylamino]ethanol
CID 60898747
1-(1,3-benzodioxol-5-yl)-2-(2,3-dimethylbutylamino)ethanol
CID 64597062
1-(1,3-benzodioxol-5-yl)-2-(cyclobutylmethylamino)ethanol
CID 60901212
1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol
CID 47052990
(1R)-1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol
CID 94174339
2-[2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]ethoxy]acetamide
CID 106237685

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(2-thiomorpholin-4-ylethylamino)ethanol?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(2-thiomorpholin-4-ylethylamino)ethanol (CID 106325129) is 1-(1,3-benzodioxol-5-yl)-2-(2-thiomorpholin-4-ylethylamino)ethanol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(2-thiomorpholin-4-ylethylamino)ethanol?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(2-thiomorpholin-4-ylethylamino)ethanol is OC(CNCCN1CCSCC1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(2-thiomorpholin-4-ylethylamino)ethanol?
The InChIKey is GNOFJZKLFLGMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c18-13(10-16-3-4-17-5-7-21-8-6-17)12-1-2-14-15(9-12)20-11-19-14/h1-2,9,13,16,18H,3-8,10-11H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(2-thiomorpholin-4-ylethylamino)ethanol?
1-(1,3-benzodioxol-5-yl)-2-(2-thiomorpholin-4-ylethylamino)ethanol has a molecular weight of 310.42 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(2-thiomorpholin-4-ylethylamino)ethanol is sourced from PubChem (CID 106325129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).