1-(2-ethylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-amine

C10H17F6NO5S3 — CID 126660464

IUPAC1-(2-ethylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-amine
SMILESCCSCCOCC(N)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H17F6NO5S3/c1-2-23-4-3-22-6-7(17)5-8(24(18,19)9(11,12)13)25(20,21)10(14,15)16/h7-8H,2-6,17H2,1H3
InChIKeyQAEHZOFOURJIIJ-UHFFFAOYSA-N
MW441.44 g/mol
LogP1.67
Rot. Bonds10

About 1-(2-ethylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-amine

1-(2-ethylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-amine (PubChem CID 126660464) has the molecular formula C10H17F6NO5S3 and a molecular weight of 441.44 g/mol. Its IUPAC name is 1-(2-ethylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-amine.

Molecular Properties

Compound Name1-(2-ethylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-amine
PubChem CID126660464
Molecular FormulaC10H17F6NO5S3
Molecular Weight441.44 g/mol
Exact Mass441.02
IUPAC Name1-(2-ethylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-amine
SMILESCCSCCOCC(N)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H17F6NO5S3/c1-2-23-4-3-22-6-7(17)5-8(24(18,19)9(11,12)13)25(20,21)10(14,15)16/h7-8H,2-6,17H2,1H3
InChIKeyQAEHZOFOURJIIJ-UHFFFAOYSA-N
XLogP1.67
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-Propoxy-4,4-bis(trifluoromethylsulfonyl)butan-2-amine
CID 88530658
1-[2-[Chloro(diethyl)-lambda4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-amine
CID 126660355
1-[2-[Chloro(dimethyl)-lambda4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-amine
CID 126660463
1-(2-Methylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-amine
CID 126660477
1-[2-(Trichloro-lambda4-sulfanyl)ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-amine
CID 126660479
1-[3-(2,2,2-Trifluoroethoxy)propylsulfonyl]propan-2-amine
CID 81188523
4-[2-(2,2,2-Trifluoroethoxy)ethylsulfonyl]butan-2-amine
CID 81193678
1-[3-(2,2,2-Trifluoroethoxy)propylsulfonyl]butan-2-amine
CID 81194132
1-[2-(2,2,2-Trifluoroethoxy)ethylsulfonyl]butan-2-amine
CID 81194598
4-[3-(2,2,2-Trifluoroethoxy)propylsulfonyl]butan-2-amine
CID 81195850
5-Methylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-amine
CID 103214794
5-Ethylsulfonyl-1-(2,2,3,3-tetrafluoropropoxy)pentan-2-amine
CID 103474801

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-amine?
The IUPAC name of 1-(2-ethylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-amine (CID 126660464) is 1-(2-ethylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-amine.
What is the SMILES notation for 1-(2-ethylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-amine?
The canonical SMILES for 1-(2-ethylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-amine is CCSCCOCC(N)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-(2-ethylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-amine?
The InChIKey is QAEHZOFOURJIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F6NO5S3/c1-2-23-4-3-22-6-7(17)5-8(24(18,19)9(11,12)13)25(20,21)10(14,15)16/h7-8H,2-6,17H2,1H3.
What are the key properties of 1-(2-ethylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-amine?
1-(2-ethylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-amine has a molecular weight of 441.44 g/mol, XLogP of 1.67, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-amine is sourced from PubChem (CID 126660464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).