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

C9H15F6NO5S3 — CID 126660477

IUPAC1-(2-methylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-amine
SMILESCSCCOCC(N)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H15F6NO5S3/c1-22-3-2-21-5-6(16)4-7(23(17,18)8(10,11)12)24(19,20)9(13,14)15/h6-7H,2-5,16H2,1H3
InChIKeyXYKMLSBXIKLDPE-UHFFFAOYSA-N
MW427.41 g/mol
LogP1.28
Rot. Bonds9

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

1-(2-methylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-amine (PubChem CID 126660477) has the molecular formula C9H15F6NO5S3 and a molecular weight of 427.41 g/mol. Its IUPAC name is 1-(2-methylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-amine.

Molecular Properties

Compound Name1-(2-methylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-amine
PubChem CID126660477
Molecular FormulaC9H15F6NO5S3
Molecular Weight427.41 g/mol
Exact Mass427.00
IUPAC Name1-(2-methylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-amine
SMILESCSCCOCC(N)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H15F6NO5S3/c1-22-3-2-21-5-6(16)4-7(23(17,18)8(10,11)12)24(19,20)9(13,14)15/h6-7H,2-5,16H2,1H3
InChIKeyXYKMLSBXIKLDPE-UHFFFAOYSA-N
XLogP1.28
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 51.28
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

4-methylsulfanyl-1,1-bis(trifluoromethylsulfonyl)butane
CID 126660409
1,1,1-trifluoro-2-(trifluoromethyl)-4,4-bis(trifluoromethylsulfonyl)butane
CID 139244923
2-(2-methylsulfanylethoxy)ethanamine
CID 57125874
3-fluoro-1,1-bis(trifluoromethylsulfonyl)propane
CID 139244935
3-methylsulfanylpropyl trifluoromethanesulfonate
CID 131111919
3-(2-methylsulfanylethoxy)propanoic acid
CID 127003779
2-[2-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxyethoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate
CID 87587712
2-methylsulfanylethyl hydrogen sulfate
CID 59815369
2-amino-3-[2-(2-methoxyethoxy)ethoxy]propan-1-ol
CID 112704571
1-chloro-2-methyl-3-(2-methylsulfanylethoxy)propane
CID 127003755
2-[4,4-bis(trifluoromethylsulfonyl)butan-2-yloxycarbonyloxy]ethyl prop-2-enoate
CID 58193518
tert-butyl 3-(2-methylsulfanylethoxy)propanoate
CID 134423942

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-amine?
The IUPAC name of 1-(2-methylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-amine (CID 126660477) is 1-(2-methylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-amine.
What is the SMILES notation for 1-(2-methylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-amine?
The canonical SMILES for 1-(2-methylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-amine is CSCCOCC(N)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-(2-methylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-amine?
The InChIKey is XYKMLSBXIKLDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F6NO5S3/c1-22-3-2-21-5-6(16)4-7(23(17,18)8(10,11)12)24(19,20)9(13,14)15/h6-7H,2-5,16H2,1H3.
What are the key properties of 1-(2-methylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-amine?
1-(2-methylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-amine has a molecular weight of 427.41 g/mol, XLogP of 1.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-amine is sourced from PubChem (CID 126660477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).