3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(ethylamino)ethyl]sulfanylbutan-2-ol

C16H25NO3S — CID 107772568

IUPAC3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(ethylamino)ethyl]sulfanylbutan-2-ol
SMILESCCNC(CSC(C)C(C)O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H25NO3S/c1-4-17-14(10-21-12(3)11(2)18)13-5-6-15-16(9-13)20-8-7-19-15/h5-6,9,11-12,14,17-18H,4,7-8,10H2,1-3H3
InChIKeyBAIUXWXOVJOEMR-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.61
Rot. Bonds7

About 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(ethylamino)ethyl]sulfanylbutan-2-ol

3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(ethylamino)ethyl]sulfanylbutan-2-ol (PubChem CID 107772568) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(ethylamino)ethyl]sulfanylbutan-2-ol.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(ethylamino)ethyl]sulfanylbutan-2-ol
PubChem CID107772568
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(ethylamino)ethyl]sulfanylbutan-2-ol
SMILESCCNC(CSC(C)C(C)O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H25NO3S/c1-4-17-14(10-21-12(3)11(2)18)13-5-6-15-16(9-13)20-8-7-19-15/h5-6,9,11-12,14,17-18H,4,7-8,10H2,1-3H3
InChIKeyBAIUXWXOVJOEMR-UHFFFAOYSA-N
XLogP2.61
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(ethylamino)ethyl]sulfanylbutan-2-ol with MolForge

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Related Compounds

3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)ethyl]sulfanylbutan-2-ol
CID 107772503
2-butan-2-ylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylethanamine
CID 64613831
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylpropan-1-amine
CID 43490454
(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(ethylamino)propan-1-ol
CID 97031545
2-butylsulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylethanamine
CID 64609651
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyloctan-1-amine
CID 43490459
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N',N'-triethylpropane-1,3-diamine
CID 79094602
2-tert-butylsulfinyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylethanamine
CID 64652140
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoic acid
CID 65234367
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-3-thiophen-2-ylpropan-1-amine
CID 115860962
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanamide
CID 65233622
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-4-methoxy-3-methylbutan-1-amine
CID 105143343

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(ethylamino)ethyl]sulfanylbutan-2-ol?
The IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(ethylamino)ethyl]sulfanylbutan-2-ol (CID 107772568) is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(ethylamino)ethyl]sulfanylbutan-2-ol.
What is the SMILES notation for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(ethylamino)ethyl]sulfanylbutan-2-ol?
The canonical SMILES for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(ethylamino)ethyl]sulfanylbutan-2-ol is CCNC(CSC(C)C(C)O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(ethylamino)ethyl]sulfanylbutan-2-ol?
The InChIKey is BAIUXWXOVJOEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-4-17-14(10-21-12(3)11(2)18)13-5-6-15-16(9-13)20-8-7-19-15/h5-6,9,11-12,14,17-18H,4,7-8,10H2,1-3H3.
What are the key properties of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(ethylamino)ethyl]sulfanylbutan-2-ol?
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(ethylamino)ethyl]sulfanylbutan-2-ol has a molecular weight of 311.45 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(ethylamino)ethyl]sulfanylbutan-2-ol is sourced from PubChem (CID 107772568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).