1,1,1-trifluoro-3-[2-[(1S)-1-[methyl(propan-2-yl)amino]ethyl]phenyl]sulfanylpropan-2-ol

C15H22F3NOS — CID 10687237

IUPAC1,1,1-trifluoro-3-[2-[(1S)-1-[methyl(propan-2-yl)amino]ethyl]phenyl]sulfanylpropan-2-ol
SMILESCC(C)N(C)[C@@H](C)c1ccccc1SCC(O)C(F)(F)F
InChIInChI=1S/C15H22F3NOS/c1-10(2)19(4)11(3)12-7-5-6-8-13(12)21-9-14(20)15(16,17)18/h5-8,10-11,14,20H,9H2,1-4H3/t11-,14?/m0/s1
InChIKeyIXYXMUVSSSOISZ-ZSOXZCCMSA-N
MW321.41 g/mol
LogP4.10
Rot. Bonds6

About 1,1,1-trifluoro-3-[2-[(1S)-1-[methyl(propan-2-yl)amino]ethyl]phenyl]sulfanylpropan-2-ol

1,1,1-trifluoro-3-[2-[(1S)-1-[methyl(propan-2-yl)amino]ethyl]phenyl]sulfanylpropan-2-ol (PubChem CID 10687237) has the molecular formula C15H22F3NOS and a molecular weight of 321.41 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[2-[(1S)-1-[methyl(propan-2-yl)amino]ethyl]phenyl]sulfanylpropan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[2-[(1S)-1-[methyl(propan-2-yl)amino]ethyl]phenyl]sulfanylpropan-2-ol
PubChem CID10687237
Molecular FormulaC15H22F3NOS
Molecular Weight321.41 g/mol
Exact Mass321.14
IUPAC Name1,1,1-trifluoro-3-[2-[(1S)-1-[methyl(propan-2-yl)amino]ethyl]phenyl]sulfanylpropan-2-ol
SMILESCC(C)N(C)[C@@H](C)c1ccccc1SCC(O)C(F)(F)F
InChIInChI=1S/C15H22F3NOS/c1-10(2)19(4)11(3)12-7-5-6-8-13(12)21-9-14(20)15(16,17)18/h5-8,10-11,14,20H,9H2,1-4H3/t11-,14?/m0/s1
InChIKeyIXYXMUVSSSOISZ-ZSOXZCCMSA-N
XLogP4.10
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[2-[(1S)-1-[methyl(propan-2-yl)amino]ethyl]phenyl]sulfanylpropan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[2-[(1S)-1-[methyl(propan-2-yl)amino]ethyl]phenyl]sulfanylpropan-2-ol (CID 10687237) is 1,1,1-trifluoro-3-[2-[(1S)-1-[methyl(propan-2-yl)amino]ethyl]phenyl]sulfanylpropan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[2-[(1S)-1-[methyl(propan-2-yl)amino]ethyl]phenyl]sulfanylpropan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[2-[(1S)-1-[methyl(propan-2-yl)amino]ethyl]phenyl]sulfanylpropan-2-ol is CC(C)N(C)[C@@H](C)c1ccccc1SCC(O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-[2-[(1S)-1-[methyl(propan-2-yl)amino]ethyl]phenyl]sulfanylpropan-2-ol?
The InChIKey is IXYXMUVSSSOISZ-ZSOXZCCMSA-N. The full InChI is InChI=1S/C15H22F3NOS/c1-10(2)19(4)11(3)12-7-5-6-8-13(12)21-9-14(20)15(16,17)18/h5-8,10-11,14,20H,9H2,1-4H3/t11-,14?/m0/s1.
What are the key properties of 1,1,1-trifluoro-3-[2-[(1S)-1-[methyl(propan-2-yl)amino]ethyl]phenyl]sulfanylpropan-2-ol?
1,1,1-trifluoro-3-[2-[(1S)-1-[methyl(propan-2-yl)amino]ethyl]phenyl]sulfanylpropan-2-ol has a molecular weight of 321.41 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[2-[(1S)-1-[methyl(propan-2-yl)amino]ethyl]phenyl]sulfanylpropan-2-ol is sourced from PubChem (CID 10687237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).