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

C13H16F3NOS — CID 10803508

IUPAC3-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfanyl-1,1,1-trifluoropropan-2-one
SMILESC[C@@H](c1ccccc1SCC(=O)C(F)(F)F)N(C)C
InChIInChI=1S/C13H16F3NOS/c1-9(17(2)3)10-6-4-5-7-11(10)19-8-12(18)13(14,15)16/h4-7,9H,8H2,1-3H3/t9-/m0/s1
InChIKeyXIORSLZBPHZLLI-VIFPVBQESA-N
MW291.34 g/mol
LogP3.53
Rot. Bonds5

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

3-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfanyl-1,1,1-trifluoropropan-2-one (PubChem CID 10803508) has the molecular formula C13H16F3NOS and a molecular weight of 291.34 g/mol. Its IUPAC name is 3-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfanyl-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name3-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfanyl-1,1,1-trifluoropropan-2-one
PubChem CID10803508
Molecular FormulaC13H16F3NOS
Molecular Weight291.34 g/mol
Exact Mass291.09
IUPAC Name3-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfanyl-1,1,1-trifluoropropan-2-one
SMILESC[C@@H](c1ccccc1SCC(=O)C(F)(F)F)N(C)C
InChIInChI=1S/C13H16F3NOS/c1-9(17(2)3)10-6-4-5-7-11(10)19-8-12(18)13(14,15)16/h4-7,9H,8H2,1-3H3/t9-/m0/s1
InChIKeyXIORSLZBPHZLLI-VIFPVBQESA-N
XLogP3.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 53.53
H-Bond Donors ≤ 50
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-one?
The IUPAC name of 3-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfanyl-1,1,1-trifluoropropan-2-one (CID 10803508) is 3-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfanyl-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 3-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfanyl-1,1,1-trifluoropropan-2-one?
The canonical SMILES for 3-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfanyl-1,1,1-trifluoropropan-2-one 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-one?
The InChIKey is XIORSLZBPHZLLI-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16F3NOS/c1-9(17(2)3)10-6-4-5-7-11(10)19-8-12(18)13(14,15)16/h4-7,9H,8H2,1-3H3/t9-/m0/s1.
What are the key properties of 3-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfanyl-1,1,1-trifluoropropan-2-one?
3-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfanyl-1,1,1-trifluoropropan-2-one has a molecular weight of 291.34 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 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-one is sourced from PubChem (CID 10803508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).