methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanoate

C15H21NO4S — CID 115478919

IUPACmethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanoate
SMILESCCNC(CCSc1ccc2c(c1)OCCO2)C(=O)OC
InChIInChI=1S/C15H21NO4S/c1-3-16-12(15(17)18-2)6-9-21-11-4-5-13-14(10-11)20-8-7-19-13/h4-5,10,12,16H,3,6-9H2,1-2H3
InChIKeyWKQDIPNZEQTRIR-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.09
Rot. Bonds7

About methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanoate

methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanoate (PubChem CID 115478919) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanoate
PubChem CID115478919
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Namemethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanoate
SMILESCCNC(CCSc1ccc2c(c1)OCCO2)C(=O)OC
InChIInChI=1S/C15H21NO4S/c1-3-16-12(15(17)18-2)6-9-21-11-4-5-13-14(10-11)20-8-7-19-13/h4-5,10,12,16H,3,6-9H2,1-2H3
InChIKeyWKQDIPNZEQTRIR-UHFFFAOYSA-N
XLogP2.09
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanamide
CID 115478922
methyl 4-(3-chlorophenyl)sulfanyl-2-(ethylamino)butanoate
CID 55142637
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylhexan-2-amine
CID 115479339
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-(ethylamino)butan-1-ol
CID 115479324
methyl 2-(ethylamino)-4-(4-methylsulfonylphenyl)sulfanylbutanoate
CID 63237839
(2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoylamino]hexanoic acid
CID 120615350
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)hexan-3-one
CID 113434111
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide
CID 119507618
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanamide
CID 115480134
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-methoxypropan-2-amine
CID 107511541
N-[(2S)-1-aminopropan-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride
CID 120505796
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide;hydrochloride
CID 119507617

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanoate?
The IUPAC name of methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanoate (CID 115478919) is methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanoate.
What is the SMILES notation for methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanoate?
The canonical SMILES for methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanoate is CCNC(CCSc1ccc2c(c1)OCCO2)C(=O)OC.
What is the InChIKey of methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanoate?
The InChIKey is WKQDIPNZEQTRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-3-16-12(15(17)18-2)6-9-21-11-4-5-13-14(10-11)20-8-7-19-13/h4-5,10,12,16H,3,6-9H2,1-2H3.
What are the key properties of methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanoate?
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanoate has a molecular weight of 311.40 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanoate is sourced from PubChem (CID 115478919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).