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

C23H19F6NO3S — CID 91374846

IUPAC1-thiomorpholin-4-yl-5,5-bis[4-(trifluoromethoxy)phenyl]penta-2,4-dien-1-one
SMILESO=C(C=CC=C(c1ccc(OC(F)(F)F)cc1)c1ccc(OC(F)(F)F)cc1)N1CCSCC1
InChIInChI=1S/C23H19F6NO3S/c24-22(25,26)32-18-8-4-16(5-9-18)20(2-1-3-21(31)30-12-14-34-15-13-30)17-6-10-19(11-7-17)33-23(27,28)29/h1-11H,12-15H2
InChIKeyIVNKUYKPJTVZRO-UHFFFAOYSA-N
MW503.46 g/mol
LogP6.05
Rot. Bonds6

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

1-thiomorpholin-4-yl-5,5-bis[4-(trifluoromethoxy)phenyl]penta-2,4-dien-1-one (PubChem CID 91374846) has the molecular formula C23H19F6NO3S and a molecular weight of 503.46 g/mol. Its IUPAC name is 1-thiomorpholin-4-yl-5,5-bis[4-(trifluoromethoxy)phenyl]penta-2,4-dien-1-one.

Molecular Properties

Compound Name1-thiomorpholin-4-yl-5,5-bis[4-(trifluoromethoxy)phenyl]penta-2,4-dien-1-one
PubChem CID91374846
Molecular FormulaC23H19F6NO3S
Molecular Weight503.46 g/mol
Exact Mass503.10
IUPAC Name1-thiomorpholin-4-yl-5,5-bis[4-(trifluoromethoxy)phenyl]penta-2,4-dien-1-one
SMILESO=C(C=CC=C(c1ccc(OC(F)(F)F)cc1)c1ccc(OC(F)(F)F)cc1)N1CCSCC1
InChIInChI=1S/C23H19F6NO3S/c24-22(25,26)32-18-8-4-16(5-9-18)20(2-1-3-21(31)30-12-14-34-15-13-30)17-6-10-19(11-7-17)33-23(27,28)29/h1-11H,12-15H2
InChIKeyIVNKUYKPJTVZRO-UHFFFAOYSA-N
XLogP6.05
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.46
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
(2E,4E)-5-phenyl-5-[4-(trifluoromethoxy)phenyl]penta-2,4-dienoic acid
CID 87598874
(E)-1-(4-pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethoxy)phenyl]but-2-ene-1,4-dione;hydrochloride
CID 18456191
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
1-(3-hydroxypyrrolidin-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one
CID 90849138
(E)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 46399266
(E)-1-(4-phenylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 8713575
(E)-1-[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 90421729
(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 106671585
1-(thiomorpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxylic acid
CID 58116581
6-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxylic acid
CID 90421426
(3-amino-3-ethylazetidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 116629412

Frequently Asked Questions

What is the IUPAC name of 1-thiomorpholin-4-yl-5,5-bis[4-(trifluoromethoxy)phenyl]penta-2,4-dien-1-one?
The IUPAC name of 1-thiomorpholin-4-yl-5,5-bis[4-(trifluoromethoxy)phenyl]penta-2,4-dien-1-one (CID 91374846) is 1-thiomorpholin-4-yl-5,5-bis[4-(trifluoromethoxy)phenyl]penta-2,4-dien-1-one.
What is the SMILES notation for 1-thiomorpholin-4-yl-5,5-bis[4-(trifluoromethoxy)phenyl]penta-2,4-dien-1-one?
The canonical SMILES for 1-thiomorpholin-4-yl-5,5-bis[4-(trifluoromethoxy)phenyl]penta-2,4-dien-1-one is O=C(C=CC=C(c1ccc(OC(F)(F)F)cc1)c1ccc(OC(F)(F)F)cc1)N1CCSCC1.
What is the InChIKey of 1-thiomorpholin-4-yl-5,5-bis[4-(trifluoromethoxy)phenyl]penta-2,4-dien-1-one?
The InChIKey is IVNKUYKPJTVZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F6NO3S/c24-22(25,26)32-18-8-4-16(5-9-18)20(2-1-3-21(31)30-12-14-34-15-13-30)17-6-10-19(11-7-17)33-23(27,28)29/h1-11H,12-15H2.
What are the key properties of 1-thiomorpholin-4-yl-5,5-bis[4-(trifluoromethoxy)phenyl]penta-2,4-dien-1-one?
1-thiomorpholin-4-yl-5,5-bis[4-(trifluoromethoxy)phenyl]penta-2,4-dien-1-one has a molecular weight of 503.46 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiomorpholin-4-yl-5,5-bis[4-(trifluoromethoxy)phenyl]penta-2,4-dien-1-one is sourced from PubChem (CID 91374846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).