2-tert-butylsulfinyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylethanamine

C16H25NO3S — CID 64652140

IUPAC2-tert-butylsulfinyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylethanamine
SMILESCCNC(CS(=O)C(C)(C)C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H25NO3S/c1-5-17-13(11-21(18)16(2,3)4)12-6-7-14-15(10-12)20-9-8-19-14/h6-7,10,13,17H,5,8-9,11H2,1-4H3
InChIKeyWVKCVXPIDQOALB-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.66
Rot. Bonds5

About 2-tert-butylsulfinyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylethanamine

2-tert-butylsulfinyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylethanamine (PubChem CID 64652140) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 2-tert-butylsulfinyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylethanamine.

Molecular Properties

Compound Name2-tert-butylsulfinyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylethanamine
PubChem CID64652140
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name2-tert-butylsulfinyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylethanamine
SMILESCCNC(CS(=O)C(C)(C)C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H25NO3S/c1-5-17-13(11-21(18)16(2,3)4)12-6-7-14-15(10-12)20-9-8-19-14/h6-7,10,13,17H,5,8-9,11H2,1-4H3
InChIKeyWVKCVXPIDQOALB-UHFFFAOYSA-N
XLogP2.66
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N',N'-triethylpropane-1,3-diamine
CID 79094602
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyloctan-1-amine
CID 43490459
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoic acid
CID 65234367
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-ethyl-3-thiophen-2-ylpropan-1-amine
CID 115860962
1-(1,3-benzodioxol-5-yl)-2-tert-butylsulfinylethanamine
CID 64653579
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-propan-2-ylsulfinylethanamine
CID 64656413
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
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethoxy-N-ethyl-2-methylpropan-1-amine
CID 116726886

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfinyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylethanamine?
The IUPAC name of 2-tert-butylsulfinyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylethanamine (CID 64652140) is 2-tert-butylsulfinyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylethanamine.
What is the SMILES notation for 2-tert-butylsulfinyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylethanamine?
The canonical SMILES for 2-tert-butylsulfinyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylethanamine is CCNC(CS(=O)C(C)(C)C)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-tert-butylsulfinyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylethanamine?
The InChIKey is WVKCVXPIDQOALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-5-17-13(11-21(18)16(2,3)4)12-6-7-14-15(10-12)20-9-8-19-14/h6-7,10,13,17H,5,8-9,11H2,1-4H3.
What are the key properties of 2-tert-butylsulfinyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylethanamine?
2-tert-butylsulfinyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylethanamine has a molecular weight of 311.45 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfinyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylethanamine is sourced from PubChem (CID 64652140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).