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

C15H23NO3S — CID 107772503

IUPAC3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)ethyl]sulfanylbutan-2-ol
SMILESCNC(CSC(C)C(C)O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H23NO3S/c1-10(17)11(2)20-9-13(16-3)12-4-5-14-15(8-12)19-7-6-18-14/h4-5,8,10-11,13,16-17H,6-7,9H2,1-3H3
InChIKeyLGAXLKSMIVPHEI-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.22
Rot. Bonds6

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

3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)ethyl]sulfanylbutan-2-ol (PubChem CID 107772503) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)ethyl]sulfanylbutan-2-ol.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)ethyl]sulfanylbutan-2-ol
PubChem CID107772503
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)ethyl]sulfanylbutan-2-ol
SMILESCNC(CSC(C)C(C)O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H23NO3S/c1-10(17)11(2)20-9-13(16-3)12-4-5-14-15(8-12)19-7-6-18-14/h4-5,8,10-11,13,16-17H,6-7,9H2,1-3H3
InChIKeyLGAXLKSMIVPHEI-UHFFFAOYSA-N
XLogP2.22
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(ethylamino)ethyl]sulfanylbutan-2-ol
CID 107772568
3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethyl]sulfanylbutan-1-ol
CID 66137331
(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
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-pyrimidin-2-ylsulfanylethanamine
CID 64649823
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylnonan-1-amine
CID 65447633
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyloctan-1-amine
CID 43483285
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-N-methylpropan-1-amine
CID 55115956
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-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanamine
CID 64633495
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5,5-trifluoro-N-methylpentan-1-amine
CID 105023810
3-[2-(3-methoxyphenyl)-2-(methylamino)ethyl]sulfanylbutan-2-ol
CID 107772501

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)ethyl]sulfanylbutan-2-ol?
The IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)ethyl]sulfanylbutan-2-ol (CID 107772503) is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)ethyl]sulfanylbutan-2-ol.
What is the SMILES notation for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)ethyl]sulfanylbutan-2-ol?
The canonical SMILES for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)ethyl]sulfanylbutan-2-ol is CNC(CSC(C)C(C)O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)ethyl]sulfanylbutan-2-ol?
The InChIKey is LGAXLKSMIVPHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-10(17)11(2)20-9-13(16-3)12-4-5-14-15(8-12)19-7-6-18-14/h4-5,8,10-11,13,16-17H,6-7,9H2,1-3H3.
What are the key properties of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)ethyl]sulfanylbutan-2-ol?
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)ethyl]sulfanylbutan-2-ol has a molecular weight of 297.42 g/mol, XLogP of 2.22, 6 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-(methylamino)ethyl]sulfanylbutan-2-ol is sourced from PubChem (CID 107772503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).