7,8-dimethyl-2-methylsulfanyl-4-phenyl-6,9-dioxa-1-thia-3-aza-4-azonia-5λ5-phosphaspiro[4.4]nona-2,4,7-triene;tetrachloroalumanuide

C12H14AlCl4N2O2PS2 — CID 134912321

IUPAC7,8-dimethyl-2-methylsulfanyl-4-phenyl-6,9-dioxa-1-thia-3-aza-4-azonia-5λ5-phosphaspiro[4.4]nona-2,4,7-triene;tetrachloroalumanuide
SMILESCSC1=N[N+](c2ccccc2)=P2(OC(C)=C(C)O2)S1.Cl[Al-](Cl)(Cl)Cl
InChIInChI=1S/C12H14N2O2PS2.Al.4ClH/c1-9-10(2)16-17(15-9)14(13-12(18-3)19-17)11-7-5-4-6-8-11;;;;;/h4-8H,1-3H3;;4*1H/q+1;+3;;;;/p-4
InChIKeySCNPIYQFXOZAFL-UHFFFAOYSA-J
MW482.16 g/mol
LogP7.33
Rot. Bonds1

About 7,8-dimethyl-2-methylsulfanyl-4-phenyl-6,9-dioxa-1-thia-3-aza-4-azonia-5λ5-phosphaspiro[4.4]nona-2,4,7-triene;tetrachloroalumanuide

7,8-dimethyl-2-methylsulfanyl-4-phenyl-6,9-dioxa-1-thia-3-aza-4-azonia-5λ5-phosphaspiro[4.4]nona-2,4,7-triene;tetrachloroalumanuide (PubChem CID 134912321) has the molecular formula C12H14AlCl4N2O2PS2 and a molecular weight of 482.16 g/mol. Its IUPAC name is 7,8-dimethyl-2-methylsulfanyl-4-phenyl-6,9-dioxa-1-thia-3-aza-4-azonia-5λ5-phosphaspiro[4.4]nona-2,4,7-triene;tetrachloroalumanuide.

Molecular Properties

Compound Name7,8-dimethyl-2-methylsulfanyl-4-phenyl-6,9-dioxa-1-thia-3-aza-4-azonia-5λ5-phosphaspiro[4.4]nona-2,4,7-triene;tetrachloroalumanuide
PubChem CID134912321
Molecular FormulaC12H14AlCl4N2O2PS2
Molecular Weight482.16 g/mol
Exact Mass479.88
IUPAC Name7,8-dimethyl-2-methylsulfanyl-4-phenyl-6,9-dioxa-1-thia-3-aza-4-azonia-5λ5-phosphaspiro[4.4]nona-2,4,7-triene;tetrachloroalumanuide
SMILESCSC1=N[N+](c2ccccc2)=P2(OC(C)=C(C)O2)S1.Cl[Al-](Cl)(Cl)Cl
InChIInChI=1S/C12H14N2O2PS2.Al.4ClH/c1-9-10(2)16-17(15-9)14(13-12(18-3)19-17)11-7-5-4-6-8-11;;;;;/h4-8H,1-3H3;;4*1H/q+1;+3;;;;/p-4
InChIKeySCNPIYQFXOZAFL-UHFFFAOYSA-J
XLogP7.33
TPSA33.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.16
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7,8-dimethyl-2-methylsulfanyl-4-phenyl-6,9-dioxa-1-thia-3-aza-4-azonia-5λ5-phosphaspiro[4.4]nona-2,4,7-triene;tetrachloroalumanuide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-4-methylsulfanyl-3-phenyl-1,3-thiazol-3-ium
CID 10357962
3-methylsulfanyl-6-phenyl-1,4,2,5-dithiadiazine
CID 10514216
5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium
CID 134891299
3-methyl-5-methylsulfanyl-1-phenyltetrazol-1-ium
CID 13443963
CID 151311701
CID 151311701
2,10-dimethylazecine
CID 126659012
trimethyl-[(4-methylsulfanylphenyl)-phenylmethyl]silane
CID 168720141
2,4-dimethyl-3-phenyl-1,3-thiazol-3-ium iodide
CID 158148527
2-methylsulfanyl-3-phenyl-1,3-benzothiazol-3-ium
CID 4063051
4-chloro-3-phenylthiadiazol-3-ium-5-olate
CID 3718840
5-benzyl-3-methylsulfanyl-1,2,4-thiadiazole;5-chloro-3-methylsulfanyl-1,2,4-thiadiazole;ethane;toluene
CID 160610399
hydrogen peroxide;methylsulfanylbenzene
CID 87661079

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-2-methylsulfanyl-4-phenyl-6,9-dioxa-1-thia-3-aza-4-azonia-5λ5-phosphaspiro[4.4]nona-2,4,7-triene;tetrachloroalumanuide?
The IUPAC name of 7,8-dimethyl-2-methylsulfanyl-4-phenyl-6,9-dioxa-1-thia-3-aza-4-azonia-5λ5-phosphaspiro[4.4]nona-2,4,7-triene;tetrachloroalumanuide (CID 134912321) is 7,8-dimethyl-2-methylsulfanyl-4-phenyl-6,9-dioxa-1-thia-3-aza-4-azonia-5λ5-phosphaspiro[4.4]nona-2,4,7-triene;tetrachloroalumanuide.
What is the SMILES notation for 7,8-dimethyl-2-methylsulfanyl-4-phenyl-6,9-dioxa-1-thia-3-aza-4-azonia-5λ5-phosphaspiro[4.4]nona-2,4,7-triene;tetrachloroalumanuide?
The canonical SMILES for 7,8-dimethyl-2-methylsulfanyl-4-phenyl-6,9-dioxa-1-thia-3-aza-4-azonia-5λ5-phosphaspiro[4.4]nona-2,4,7-triene;tetrachloroalumanuide is CSC1=N[N+](c2ccccc2)=P2(OC(C)=C(C)O2)S1.Cl[Al-](Cl)(Cl)Cl.
What is the InChIKey of 7,8-dimethyl-2-methylsulfanyl-4-phenyl-6,9-dioxa-1-thia-3-aza-4-azonia-5λ5-phosphaspiro[4.4]nona-2,4,7-triene;tetrachloroalumanuide?
The InChIKey is SCNPIYQFXOZAFL-UHFFFAOYSA-J. The full InChI is InChI=1S/C12H14N2O2PS2.Al.4ClH/c1-9-10(2)16-17(15-9)14(13-12(18-3)19-17)11-7-5-4-6-8-11;;;;;/h4-8H,1-3H3;;4*1H/q+1;+3;;;;/p-4.
What are the key properties of 7,8-dimethyl-2-methylsulfanyl-4-phenyl-6,9-dioxa-1-thia-3-aza-4-azonia-5λ5-phosphaspiro[4.4]nona-2,4,7-triene;tetrachloroalumanuide?
7,8-dimethyl-2-methylsulfanyl-4-phenyl-6,9-dioxa-1-thia-3-aza-4-azonia-5λ5-phosphaspiro[4.4]nona-2,4,7-triene;tetrachloroalumanuide has a molecular weight of 482.16 g/mol, XLogP of 7.33, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-2-methylsulfanyl-4-phenyl-6,9-dioxa-1-thia-3-aza-4-azonia-5λ5-phosphaspiro[4.4]nona-2,4,7-triene;tetrachloroalumanuide is sourced from PubChem (CID 134912321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).