(2S,3S)-2-methylsulfanyl-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]amino]butan-1-ol

C12H22F3NOS — CID 124829847

IUPAC(2S,3S)-2-methylsulfanyl-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]amino]butan-1-ol
SMILESCS[C@H](CO)[C@H](C)N[C@H]1CCC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C12H22F3NOS/c1-8(11(7-17)18-2)16-10-5-3-4-9(6-10)12(13,14)15/h8-11,16-17H,3-7H2,1-2H3/t8-,9+,10-,11+/m0/s1
InChIKeyABPSUAUUAHMPAA-ZRUFSTJUSA-N
MW285.38 g/mol
LogP2.81
Rot. Bonds5

About (2S,3S)-2-methylsulfanyl-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]amino]butan-1-ol

(2S,3S)-2-methylsulfanyl-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]amino]butan-1-ol (PubChem CID 124829847) has the molecular formula C12H22F3NOS and a molecular weight of 285.38 g/mol. Its IUPAC name is (2S,3S)-2-methylsulfanyl-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]amino]butan-1-ol.

Molecular Properties

Compound Name(2S,3S)-2-methylsulfanyl-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]amino]butan-1-ol
PubChem CID124829847
Molecular FormulaC12H22F3NOS
Molecular Weight285.38 g/mol
Exact Mass285.14
IUPAC Name(2S,3S)-2-methylsulfanyl-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]amino]butan-1-ol
SMILESCS[C@H](CO)[C@H](C)N[C@H]1CCC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C12H22F3NOS/c1-8(11(7-17)18-2)16-10-5-3-4-9(6-10)12(13,14)15/h8-11,16-17H,3-7H2,1-2H3/t8-,9+,10-,11+/m0/s1
InChIKeyABPSUAUUAHMPAA-ZRUFSTJUSA-N
XLogP2.81
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-methylsulfanyl-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]amino]butan-1-ol?
The IUPAC name of (2S,3S)-2-methylsulfanyl-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]amino]butan-1-ol (CID 124829847) is (2S,3S)-2-methylsulfanyl-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]amino]butan-1-ol.
What is the SMILES notation for (2S,3S)-2-methylsulfanyl-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]amino]butan-1-ol?
The canonical SMILES for (2S,3S)-2-methylsulfanyl-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]amino]butan-1-ol is CS[C@H](CO)[C@H](C)N[C@H]1CCC[C@@H](C(F)(F)F)C1.
What is the InChIKey of (2S,3S)-2-methylsulfanyl-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]amino]butan-1-ol?
The InChIKey is ABPSUAUUAHMPAA-ZRUFSTJUSA-N. The full InChI is InChI=1S/C12H22F3NOS/c1-8(11(7-17)18-2)16-10-5-3-4-9(6-10)12(13,14)15/h8-11,16-17H,3-7H2,1-2H3/t8-,9+,10-,11+/m0/s1.
What are the key properties of (2S,3S)-2-methylsulfanyl-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]amino]butan-1-ol?
(2S,3S)-2-methylsulfanyl-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]amino]butan-1-ol has a molecular weight of 285.38 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-methylsulfanyl-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]amino]butan-1-ol is sourced from PubChem (CID 124829847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).