1-benzylsulfinyl-N-ethyl-3-methoxypropan-2-amine

C13H21NO2S — CID 107508742

IUPAC1-benzylsulfinyl-N-ethyl-3-methoxypropan-2-amine
SMILESCCNC(COC)CS(=O)Cc1ccccc1
InChIInChI=1S/C13H21NO2S/c1-3-14-13(9-16-2)11-17(15)10-12-7-5-4-6-8-12/h4-8,13-14H,3,9-11H2,1-2H3
InChIKeyDHQARGALZXSVCZ-UHFFFAOYSA-N
MW255.38 g/mol
LogP1.56
Rot. Bonds8

About 1-benzylsulfinyl-N-ethyl-3-methoxypropan-2-amine

1-benzylsulfinyl-N-ethyl-3-methoxypropan-2-amine (PubChem CID 107508742) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 1-benzylsulfinyl-N-ethyl-3-methoxypropan-2-amine.

Molecular Properties

Compound Name1-benzylsulfinyl-N-ethyl-3-methoxypropan-2-amine
PubChem CID107508742
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name1-benzylsulfinyl-N-ethyl-3-methoxypropan-2-amine
SMILESCCNC(COC)CS(=O)Cc1ccccc1
InChIInChI=1S/C13H21NO2S/c1-3-14-13(9-16-2)11-17(15)10-12-7-5-4-6-8-12/h4-8,13-14H,3,9-11H2,1-2H3
InChIKeyDHQARGALZXSVCZ-UHFFFAOYSA-N
XLogP1.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-benzylsulfinyl-3-(methylamino)butan-1-ol
CID 64898646
1-benzylsulfinyl-3-(ethylamino)propan-2-ol
CID 115476936
(2S)-N-benzyl-1-methoxybutan-2-amine
CID 95366266
1-(2-ethoxyphenoxy)-N-ethyl-3-methoxypropan-2-amine
CID 107506539
methyl 3-benzylsulfinyl-2-phenylpropanoate
CID 64558852
1-(2,4-dimethylphenyl)sulfinyl-N-ethyl-3-methoxypropan-2-amine
CID 107508721
N-ethyl-2-(3-methoxypropylsulfinyl)-1-phenylethanamine
CID 64658613
1-(benzenesulfinyl)-3-methoxy-N-methylpropan-2-amine
CID 107508704
N-ethyl-1-methoxy-3-[2-(trifluoromethyl)phenoxy]propan-2-amine
CID 107506501
(2S)-1-[(R)-benzylsulfinyl]-3-phenoxypropan-2-ol
CID 27171525
1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-ethyl-3-methoxypropan-2-amine
CID 63347485
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-ethyl-3-methoxypropan-2-amine
CID 107508873

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfinyl-N-ethyl-3-methoxypropan-2-amine?
The IUPAC name of 1-benzylsulfinyl-N-ethyl-3-methoxypropan-2-amine (CID 107508742) is 1-benzylsulfinyl-N-ethyl-3-methoxypropan-2-amine.
What is the SMILES notation for 1-benzylsulfinyl-N-ethyl-3-methoxypropan-2-amine?
The canonical SMILES for 1-benzylsulfinyl-N-ethyl-3-methoxypropan-2-amine is CCNC(COC)CS(=O)Cc1ccccc1.
What is the InChIKey of 1-benzylsulfinyl-N-ethyl-3-methoxypropan-2-amine?
The InChIKey is DHQARGALZXSVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-3-14-13(9-16-2)11-17(15)10-12-7-5-4-6-8-12/h4-8,13-14H,3,9-11H2,1-2H3.
What are the key properties of 1-benzylsulfinyl-N-ethyl-3-methoxypropan-2-amine?
1-benzylsulfinyl-N-ethyl-3-methoxypropan-2-amine has a molecular weight of 255.38 g/mol, XLogP of 1.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfinyl-N-ethyl-3-methoxypropan-2-amine is sourced from PubChem (CID 107508742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).