4-[4-(trifluoromethyl)phenyl]thiomorpholin-2-one

C11H10F3NOS — CID 173168295

IUPAC4-[4-(trifluoromethyl)phenyl]thiomorpholin-2-one
SMILESO=C1CN(c2ccc(C(F)(F)F)cc2)CCS1
InChIInChI=1S/C11H10F3NOS/c12-11(13,14)8-1-3-9(4-2-8)15-5-6-17-10(16)7-15/h1-4H,5-7H2
InChIKeySKFOMMOGQKBQEO-UHFFFAOYSA-N
MW261.27 g/mol
LogP2.79
Rot. Bonds1

About 4-[4-(trifluoromethyl)phenyl]thiomorpholin-2-one

4-[4-(trifluoromethyl)phenyl]thiomorpholin-2-one (PubChem CID 173168295) has the molecular formula C11H10F3NOS and a molecular weight of 261.27 g/mol. Its IUPAC name is 4-[4-(trifluoromethyl)phenyl]thiomorpholin-2-one.

Molecular Properties

Compound Name4-[4-(trifluoromethyl)phenyl]thiomorpholin-2-one
PubChem CID173168295
Molecular FormulaC11H10F3NOS
Molecular Weight261.27 g/mol
Exact Mass261.04
IUPAC Name4-[4-(trifluoromethyl)phenyl]thiomorpholin-2-one
SMILESO=C1CN(c2ccc(C(F)(F)F)cc2)CCS1
InChIInChI=1S/C11H10F3NOS/c12-11(13,14)8-1-3-9(4-2-8)15-5-6-17-10(16)7-15/h1-4H,5-7H2
InChIKeySKFOMMOGQKBQEO-UHFFFAOYSA-N
XLogP2.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 154498751
(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 18725667
3-(2-bromoethyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine
CID 114800769
3-methylidene-1-[4-(trifluoromethyl)phenyl]azetidin-2-one
CID 125489925
1-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrrolidine
CID 168512748
1-[4-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione
CID 131870999
(4-morpholin-4-ylphenyl)-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazene
CID 88874788
(4-piperidin-1-ylphenyl)-[4-(trifluoromethyl)phenyl]diazene
CID 71324632
ethane;1-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propan-2-one
CID 142379007
2,2,2-trifluoroacetate;1-[4-(trifluoromethyl)phenyl]piperazine
CID 46779053
[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methylphosphonic acid
CID 162536662
1-(2-chloroethyl)-4-[4-(trifluoromethyl)phenyl]piperazine
CID 63392477

Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethyl)phenyl]thiomorpholin-2-one?
The IUPAC name of 4-[4-(trifluoromethyl)phenyl]thiomorpholin-2-one (CID 173168295) is 4-[4-(trifluoromethyl)phenyl]thiomorpholin-2-one.
What is the SMILES notation for 4-[4-(trifluoromethyl)phenyl]thiomorpholin-2-one?
The canonical SMILES for 4-[4-(trifluoromethyl)phenyl]thiomorpholin-2-one is O=C1CN(c2ccc(C(F)(F)F)cc2)CCS1.
What is the InChIKey of 4-[4-(trifluoromethyl)phenyl]thiomorpholin-2-one?
The InChIKey is SKFOMMOGQKBQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NOS/c12-11(13,14)8-1-3-9(4-2-8)15-5-6-17-10(16)7-15/h1-4H,5-7H2.
What are the key properties of 4-[4-(trifluoromethyl)phenyl]thiomorpholin-2-one?
4-[4-(trifluoromethyl)phenyl]thiomorpholin-2-one has a molecular weight of 261.27 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethyl)phenyl]thiomorpholin-2-one is sourced from PubChem (CID 173168295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).