1-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-one

C13H15F3O2S — CID 23057538

IUPAC1-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-one
SMILESO=C(CO)CCCCSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3O2S/c14-13(15,16)10-4-6-12(7-5-10)19-8-2-1-3-11(18)9-17/h4-7,17H,1-3,8-9H2
InChIKeyYHJFRCGDZHWBQQ-UHFFFAOYSA-N
MW292.32 g/mol
LogP3.53
Rot. Bonds7

About 1-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-one

1-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-one (PubChem CID 23057538) has the molecular formula C13H15F3O2S and a molecular weight of 292.32 g/mol. Its IUPAC name is 1-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-one.

Molecular Properties

Compound Name1-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-one
PubChem CID23057538
Molecular FormulaC13H15F3O2S
Molecular Weight292.32 g/mol
Exact Mass292.07
IUPAC Name1-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-one
SMILESO=C(CO)CCCCSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3O2S/c14-13(15,16)10-4-6-12(7-5-10)19-8-2-1-3-11(18)9-17/h4-7,17H,1-3,8-9H2
InChIKeyYHJFRCGDZHWBQQ-UHFFFAOYSA-N
XLogP3.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-one?
The IUPAC name of 1-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-one (CID 23057538) is 1-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-one.
What is the SMILES notation for 1-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-one?
The canonical SMILES for 1-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-one is O=C(CO)CCCCSc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-one?
The InChIKey is YHJFRCGDZHWBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2S/c14-13(15,16)10-4-6-12(7-5-10)19-8-2-1-3-11(18)9-17/h4-7,17H,1-3,8-9H2.
What are the key properties of 1-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-one?
1-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-one has a molecular weight of 292.32 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-one is sourced from PubChem (CID 23057538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).