amino-[(4S)-6-methylsulfanyl-4-(trifluoromethyl)hexan-2-yl]-oxidosulfanium

C8H16F3NOS2 — CID 175752859

IUPACamino-[(4S)-6-methylsulfanyl-4-(trifluoromethyl)hexan-2-yl]-oxidosulfanium
SMILESCSCCC(CC(C)[S+](N)[O-])C(F)(F)F
InChIInChI=1S/C8H16F3NOS2/c1-6(15(12)13)5-7(3-4-14-2)8(9,10)11/h6-7H,3-5,12H2,1-2H3
InChIKeyQOWAKQHVSLYUMU-UHFFFAOYSA-N
MW263.35 g/mol
LogP2.32
Rot. Bonds6

About amino-[(4S)-6-methylsulfanyl-4-(trifluoromethyl)hexan-2-yl]-oxidosulfanium

amino-[(4S)-6-methylsulfanyl-4-(trifluoromethyl)hexan-2-yl]-oxidosulfanium (PubChem CID 175752859) has the molecular formula C8H16F3NOS2 and a molecular weight of 263.35 g/mol. Its IUPAC name is amino-[(4S)-6-methylsulfanyl-4-(trifluoromethyl)hexan-2-yl]-oxidosulfanium.

Molecular Properties

Compound Nameamino-[(4S)-6-methylsulfanyl-4-(trifluoromethyl)hexan-2-yl]-oxidosulfanium
PubChem CID175752859
Molecular FormulaC8H16F3NOS2
Molecular Weight263.35 g/mol
Exact Mass263.06
IUPAC Nameamino-[(4S)-6-methylsulfanyl-4-(trifluoromethyl)hexan-2-yl]-oxidosulfanium
SMILESCSCCC(CC(C)[S+](N)[O-])C(F)(F)F
InChIInChI=1S/C8H16F3NOS2/c1-6(15(12)13)5-7(3-4-14-2)8(9,10)11/h6-7H,3-5,12H2,1-2H3
InChIKeyQOWAKQHVSLYUMU-UHFFFAOYSA-N
XLogP2.32
TPSA49.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.35
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoro-N-methyl-4-methylsulfanylbutan-2-amine
CID 55272632
(2R)-3,3-dimethyl-2-(2-methylsulfanylethyl)butan-1-ol
CID 89006071
3,3-dimethyl-2-(2-methylsulfanylethyl)butan-1-ol
CID 58361149
[5,6,6,6-tetrafluoro-3-(trifluoromethyl)hexyl] acetate
CID 89380857
6,6,6-trifluoro-5-methyl-3-(trifluoromethyl)hexane-1-thiol
CID 154159165
4,4-dimethyl-1-methylsulfanylpentan-3-amine
CID 58482801
(3S)-2,2-dimethyl-3-(2-methylsulfanylethyl)heptane
CID 134572286
(2S)-2-amino-N,3,3-trimethyl-N-(4-methylsulfanylbutan-2-yl)butanamide
CID 104876484
(2S)-4-methylsulfanyl-2-(trifluoromethylsulfonylamino)butanamide
CID 22088496
(2S)-N-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N,4-dimethyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 16661529
4-methylsulfanyl-N-(2,2,2-trifluoro-1-phenylethyl)butan-2-amine
CID 113399602
3-methylbutan-1-amine;1-methylsulfanylpropane
CID 88778818

Frequently Asked Questions

What is the IUPAC name of amino-[(4S)-6-methylsulfanyl-4-(trifluoromethyl)hexan-2-yl]-oxidosulfanium?
The IUPAC name of amino-[(4S)-6-methylsulfanyl-4-(trifluoromethyl)hexan-2-yl]-oxidosulfanium (CID 175752859) is amino-[(4S)-6-methylsulfanyl-4-(trifluoromethyl)hexan-2-yl]-oxidosulfanium.
What is the SMILES notation for amino-[(4S)-6-methylsulfanyl-4-(trifluoromethyl)hexan-2-yl]-oxidosulfanium?
The canonical SMILES for amino-[(4S)-6-methylsulfanyl-4-(trifluoromethyl)hexan-2-yl]-oxidosulfanium is CSCCC(CC(C)[S+](N)[O-])C(F)(F)F.
What is the InChIKey of amino-[(4S)-6-methylsulfanyl-4-(trifluoromethyl)hexan-2-yl]-oxidosulfanium?
The InChIKey is QOWAKQHVSLYUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3NOS2/c1-6(15(12)13)5-7(3-4-14-2)8(9,10)11/h6-7H,3-5,12H2,1-2H3.
What are the key properties of amino-[(4S)-6-methylsulfanyl-4-(trifluoromethyl)hexan-2-yl]-oxidosulfanium?
amino-[(4S)-6-methylsulfanyl-4-(trifluoromethyl)hexan-2-yl]-oxidosulfanium has a molecular weight of 263.35 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[(4S)-6-methylsulfanyl-4-(trifluoromethyl)hexan-2-yl]-oxidosulfanium is sourced from PubChem (CID 175752859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).