1-[3-(2-ethylsulfonylethylsulfanyl)phenyl]ethanamine

C12H19NO2S2 — CID 64663148

IUPAC1-[3-(2-ethylsulfonylethylsulfanyl)phenyl]ethanamine
SMILESCCS(=O)(=O)CCSc1cccc(C(C)N)c1
InChIInChI=1S/C12H19NO2S2/c1-3-17(14,15)8-7-16-12-6-4-5-11(9-12)10(2)13/h4-6,9-10H,3,7-8,13H2,1-2H3
InChIKeyCSDYEQMGYHHBIZ-UHFFFAOYSA-N
MW273.42 g/mol
LogP2.23
Rot. Bonds6

About 1-[3-(2-ethylsulfonylethylsulfanyl)phenyl]ethanamine

1-[3-(2-ethylsulfonylethylsulfanyl)phenyl]ethanamine (PubChem CID 64663148) has the molecular formula C12H19NO2S2 and a molecular weight of 273.42 g/mol. Its IUPAC name is 1-[3-(2-ethylsulfonylethylsulfanyl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[3-(2-ethylsulfonylethylsulfanyl)phenyl]ethanamine
PubChem CID64663148
Molecular FormulaC12H19NO2S2
Molecular Weight273.42 g/mol
Exact Mass273.09
IUPAC Name1-[3-(2-ethylsulfonylethylsulfanyl)phenyl]ethanamine
SMILESCCS(=O)(=O)CCSc1cccc(C(C)N)c1
InChIInChI=1S/C12H19NO2S2/c1-3-17(14,15)8-7-16-12-6-4-5-11(9-12)10(2)13/h4-6,9-10H,3,7-8,13H2,1-2H3
InChIKeyCSDYEQMGYHHBIZ-UHFFFAOYSA-N
XLogP2.23
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(2-ethylsulfonylethylsulfanyl)phenyl]methanamine
CID 66354536
1-(3-octylsulfanylphenyl)ethanamine
CID 64662322
1-[3-(2-phenylethylsulfanyl)phenyl]ethanamine
CID 64662525
4-[3-(1-aminoethyl)phenyl]sulfanylbutanenitrile
CID 64662549
3-[3-(1-aminoethyl)phenyl]sulfanyl-N-methylpropanamide
CID 64662146
1-[3-[2-(3-methylbutoxy)ethylsulfanyl]phenyl]ethanamine
CID 64663316
1-[2-[3-(1-aminoethyl)phenyl]sulfanylethyl]pyridin-2-one
CID 82907886
(1S)-1-(3-methylsulfanylphenyl)ethanamine;hydrochloride
CID 168719793
1-[3-(cyclopropylmethylsulfanyl)phenyl]ethanamine
CID 64662516
2-[3-(1-aminoethyl)phenyl]sulfanyl-N-methylacetamide
CID 64662744
1-[3-[(2,6-difluorophenyl)methylsulfanyl]phenyl]ethanamine
CID 114934306
(1R)-1-(3-ethylphenyl)ethanamine
CID 55277637

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-ethylsulfonylethylsulfanyl)phenyl]ethanamine?
The IUPAC name of 1-[3-(2-ethylsulfonylethylsulfanyl)phenyl]ethanamine (CID 64663148) is 1-[3-(2-ethylsulfonylethylsulfanyl)phenyl]ethanamine.
What is the SMILES notation for 1-[3-(2-ethylsulfonylethylsulfanyl)phenyl]ethanamine?
The canonical SMILES for 1-[3-(2-ethylsulfonylethylsulfanyl)phenyl]ethanamine is CCS(=O)(=O)CCSc1cccc(C(C)N)c1.
What is the InChIKey of 1-[3-(2-ethylsulfonylethylsulfanyl)phenyl]ethanamine?
The InChIKey is CSDYEQMGYHHBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S2/c1-3-17(14,15)8-7-16-12-6-4-5-11(9-12)10(2)13/h4-6,9-10H,3,7-8,13H2,1-2H3.
What are the key properties of 1-[3-(2-ethylsulfonylethylsulfanyl)phenyl]ethanamine?
1-[3-(2-ethylsulfonylethylsulfanyl)phenyl]ethanamine has a molecular weight of 273.42 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-ethylsulfonylethylsulfanyl)phenyl]ethanamine is sourced from PubChem (CID 64663148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).