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Thiothixene-d8

CAT: 0926-FAA59145-01Size: 0.5 mgDry Ice: NoHazardous: No
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CAT#:0926-FAA59145-01Size:0.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
5591-45-7
MDL Number
MFCD00079574
Smiles
CN1CCN (CC1) CC/C=C/2\C3=CC=CC=C3SC4=C2C=C (C=C4) S (=O) (=O) N (C) C
Molecular Formula
C23H21D8N3O2S2
Molecular Weight
451.67 g/mol
Controlled
No

Chemical Information

Thiothixene

Thiothixene is a N-methylpiperazine. It has a role as an anticoronaviral agent.

CAS Number5591-45-7
PubChem CID941651
IUPAC Name(9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide
Molecular FormulaC23H29N3O2S2
Molecular Weight443.6
XLogP3.8
Topological Polar Surface Area77.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity710
SMILES
CN1CCN(CC1)CC/C=C\2/C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C
InChI
InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-
InChIKey
GFBKORZTTCHDGY-UWVJOHFNSA-N
Chemical Structure
2D Structure
2D structure of Thiothixene
CAS: 5591-45-7
CID: 941651
Formula: C23H29N3O2S2
MW: 443.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight443.6
XLogP33.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass443.17011952
Monoisotopic Mass443.17011952
Topological Polar Surface Area77.5 Ų
Heavy Atom Count30
Formal Charge0
Complexity710
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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