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(E)-Thiothixene

CAT: 0572-TRC-T375280-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T375280-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3313-27-7
Hazard Statement
Harmful if swallowed.
Purity
>95% (HPLC)
Smiles
CN(C)S(=O)(=O)c1ccc2Sc3ccccc3\C(=C/CCN4CCN(C)CC4)\c2c1
Molecular Formula
C23 H29 N3 O2 S2
Molecular Weight
443.63
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+
Additionnal Information
IUPAC name: (9E)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

trans-Thiothixene

N,N-dimethyl-9-[3-(4-methyl-1-piperazinyl)propylidene]-2-thioxanthenesulfonamide is a member of thioxanthenes.

CAS Number3313-27-7
PubChem CID941650
IUPAC Name(9E)-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-UFWORHAWSA-N
Chemical Structure
2D Structure
2D structure of trans-Thiothixene
CAS: 3313-27-7
CID: 941650
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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