2-methylsulfanyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butan-1-ol

C8H16F3NO2S — CID 106160514

IUPAC2-methylsulfanyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butan-1-ol
SMILESCSC(CO)C(C)NCC(O)C(F)(F)F
InChIInChI=1S/C8H16F3NO2S/c1-5(6(4-13)15-2)12-3-7(14)8(9,10)11/h5-7,12-14H,3-4H2,1-2H3
InChIKeyMGSORWHDOSLFGX-UHFFFAOYSA-N
MW247.28 g/mol
LogP0.61
Rot. Bonds6

About 2-methylsulfanyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butan-1-ol

2-methylsulfanyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butan-1-ol (PubChem CID 106160514) has the molecular formula C8H16F3NO2S and a molecular weight of 247.28 g/mol. Its IUPAC name is 2-methylsulfanyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butan-1-ol.

Molecular Properties

Compound Name2-methylsulfanyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butan-1-ol
PubChem CID106160514
Molecular FormulaC8H16F3NO2S
Molecular Weight247.28 g/mol
Exact Mass247.09
IUPAC Name2-methylsulfanyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butan-1-ol
SMILESCSC(CO)C(C)NCC(O)C(F)(F)F
InChIInChI=1S/C8H16F3NO2S/c1-5(6(4-13)15-2)12-3-7(14)8(9,10)11/h5-7,12-14H,3-4H2,1-2H3
InChIKeyMGSORWHDOSLFGX-UHFFFAOYSA-N
XLogP0.61
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butan-1-ol?
The IUPAC name of 2-methylsulfanyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butan-1-ol (CID 106160514) is 2-methylsulfanyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butan-1-ol.
What is the SMILES notation for 2-methylsulfanyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butan-1-ol?
The canonical SMILES for 2-methylsulfanyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butan-1-ol is CSC(CO)C(C)NCC(O)C(F)(F)F.
What is the InChIKey of 2-methylsulfanyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butan-1-ol?
The InChIKey is MGSORWHDOSLFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3NO2S/c1-5(6(4-13)15-2)12-3-7(14)8(9,10)11/h5-7,12-14H,3-4H2,1-2H3.
What are the key properties of 2-methylsulfanyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butan-1-ol?
2-methylsulfanyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butan-1-ol has a molecular weight of 247.28 g/mol, XLogP of 0.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butan-1-ol is sourced from PubChem (CID 106160514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).