3-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfanyl-1,1,1-trifluoropropan-2-ol

C13H18F3NOS — CID 10685125

IUPAC3-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfanyl-1,1,1-trifluoropropan-2-ol
SMILESC[C@@H](c1ccccc1SCC(O)C(F)(F)F)N(C)C
InChIInChI=1S/C13H18F3NOS/c1-9(17(2)3)10-6-4-5-7-11(10)19-8-12(18)13(14,15)16/h4-7,9,12,18H,8H2,1-3H3/t9-,12?/m0/s1
InChIKeyAXROXLPOBJAICX-QHGLUPRGSA-N
MW293.35 g/mol
LogP3.32
Rot. Bonds5

About 3-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfanyl-1,1,1-trifluoropropan-2-ol

3-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfanyl-1,1,1-trifluoropropan-2-ol (PubChem CID 10685125) has the molecular formula C13H18F3NOS and a molecular weight of 293.35 g/mol. Its IUPAC name is 3-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfanyl-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfanyl-1,1,1-trifluoropropan-2-ol
PubChem CID10685125
Molecular FormulaC13H18F3NOS
Molecular Weight293.35 g/mol
Exact Mass293.11
IUPAC Name3-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfanyl-1,1,1-trifluoropropan-2-ol
SMILESC[C@@H](c1ccccc1SCC(O)C(F)(F)F)N(C)C
InChIInChI=1S/C13H18F3NOS/c1-9(17(2)3)10-6-4-5-7-11(10)19-8-12(18)13(14,15)16/h4-7,9,12,18H,8H2,1-3H3/t9-,12?/m0/s1
InChIKeyAXROXLPOBJAICX-QHGLUPRGSA-N
XLogP3.32
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfanyl-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfanyl-1,1,1-trifluoropropan-2-ol (CID 10685125) is 3-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfanyl-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfanyl-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfanyl-1,1,1-trifluoropropan-2-ol is C[C@@H](c1ccccc1SCC(O)C(F)(F)F)N(C)C.
What is the InChIKey of 3-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfanyl-1,1,1-trifluoropropan-2-ol?
The InChIKey is AXROXLPOBJAICX-QHGLUPRGSA-N. The full InChI is InChI=1S/C13H18F3NOS/c1-9(17(2)3)10-6-4-5-7-11(10)19-8-12(18)13(14,15)16/h4-7,9,12,18H,8H2,1-3H3/t9-,12?/m0/s1.
What are the key properties of 3-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfanyl-1,1,1-trifluoropropan-2-ol?
3-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfanyl-1,1,1-trifluoropropan-2-ol has a molecular weight of 293.35 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfanyl-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 10685125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).