(2E)-1-thiomorpholin-4-yl-5,5-bis[3-(trifluoromethyl)phenyl]penta-2,4-dien-1-one

C23H19F6NOS — CID 25059376

IUPAC(2E)-1-thiomorpholin-4-yl-5,5-bis[3-(trifluoromethyl)phenyl]penta-2,4-dien-1-one
SMILESO=C(/C=C/C=C(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1)N1CCSCC1
InChIInChI=1S/C23H19F6NOS/c24-22(25,26)18-6-1-4-16(14-18)20(17-5-2-7-19(15-17)23(27,28)29)8-3-9-21(31)30-10-12-32-13-11-30/h1-9,14-15H,10-13H2/b9-3+
InChIKeyUBORJTTUYRFZPW-YCRREMRBSA-N
MW471.47 g/mol
LogP6.29
Rot. Bonds4

About (2E)-1-thiomorpholin-4-yl-5,5-bis[3-(trifluoromethyl)phenyl]penta-2,4-dien-1-one

(2E)-1-thiomorpholin-4-yl-5,5-bis[3-(trifluoromethyl)phenyl]penta-2,4-dien-1-one (PubChem CID 25059376) has the molecular formula C23H19F6NOS and a molecular weight of 471.47 g/mol. Its IUPAC name is (2E)-1-thiomorpholin-4-yl-5,5-bis[3-(trifluoromethyl)phenyl]penta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E)-1-thiomorpholin-4-yl-5,5-bis[3-(trifluoromethyl)phenyl]penta-2,4-dien-1-one
PubChem CID25059376
Molecular FormulaC23H19F6NOS
Molecular Weight471.47 g/mol
Exact Mass471.11
IUPAC Name(2E)-1-thiomorpholin-4-yl-5,5-bis[3-(trifluoromethyl)phenyl]penta-2,4-dien-1-one
SMILESO=C(/C=C/C=C(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1)N1CCSCC1
InChIInChI=1S/C23H19F6NOS/c24-22(25,26)18-6-1-4-16(14-18)20(17-5-2-7-19(15-17)23(27,28)29)8-3-9-21(31)30-10-12-32-13-11-30/h1-9,14-15H,10-13H2/b9-3+
InChIKeyUBORJTTUYRFZPW-YCRREMRBSA-N
XLogP6.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.47
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E)-5,5-bis(4-tert-butylphenyl)-1-thiomorpholin-4-ylpenta-2,4-dien-1-one
CID 25059632
5-phenyl-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 91238764
(2E,4Z)-5-bromo-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 87620055
3-(3,4-dimethoxyphenyl)-1-thiomorpholin-4-yl-5-[3-(trifluoromethyl)phenyl]penta-2,4-dien-1-one
CID 173398206
[4-[3-(trifluoromethyl)benzoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 162354741
thiomorpholin-4-yl-[4-(trifluoromethyl)phenyl]methanone
CID 146080386
1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one
CID 111470248
1-[3-(trifluoromethyl)benzoyl]piperidin-4-one
CID 3815225
(4-aminophenyl)-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;hydrochloride
CID 119720545
(3-methylphenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 55026756
4-chloro-3-(thiomorpholine-4-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 55868940
N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-2-[3-(trifluoromethyl)anilino]acetamide
CID 56552548

Frequently Asked Questions

What is the IUPAC name of (2E)-1-thiomorpholin-4-yl-5,5-bis[3-(trifluoromethyl)phenyl]penta-2,4-dien-1-one?
The IUPAC name of (2E)-1-thiomorpholin-4-yl-5,5-bis[3-(trifluoromethyl)phenyl]penta-2,4-dien-1-one (CID 25059376) is (2E)-1-thiomorpholin-4-yl-5,5-bis[3-(trifluoromethyl)phenyl]penta-2,4-dien-1-one.
What is the SMILES notation for (2E)-1-thiomorpholin-4-yl-5,5-bis[3-(trifluoromethyl)phenyl]penta-2,4-dien-1-one?
The canonical SMILES for (2E)-1-thiomorpholin-4-yl-5,5-bis[3-(trifluoromethyl)phenyl]penta-2,4-dien-1-one is O=C(/C=C/C=C(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1)N1CCSCC1.
What is the InChIKey of (2E)-1-thiomorpholin-4-yl-5,5-bis[3-(trifluoromethyl)phenyl]penta-2,4-dien-1-one?
The InChIKey is UBORJTTUYRFZPW-YCRREMRBSA-N. The full InChI is InChI=1S/C23H19F6NOS/c24-22(25,26)18-6-1-4-16(14-18)20(17-5-2-7-19(15-17)23(27,28)29)8-3-9-21(31)30-10-12-32-13-11-30/h1-9,14-15H,10-13H2/b9-3+.
What are the key properties of (2E)-1-thiomorpholin-4-yl-5,5-bis[3-(trifluoromethyl)phenyl]penta-2,4-dien-1-one?
(2E)-1-thiomorpholin-4-yl-5,5-bis[3-(trifluoromethyl)phenyl]penta-2,4-dien-1-one has a molecular weight of 471.47 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-thiomorpholin-4-yl-5,5-bis[3-(trifluoromethyl)phenyl]penta-2,4-dien-1-one is sourced from PubChem (CID 25059376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).