5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide

C8H8AlCl4N2PS2 — CID 134891298

IUPAC5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide
SMILESCSc1n[n+](-c2ccccc2)ps1.Cl[Al-](Cl)(Cl)Cl
InChIInChI=1S/C8H8N2PS2.Al.4ClH/c1-12-8-9-10(11-13-8)7-5-3-2-4-6-7;;;;;/h2-6H,1H3;;4*1H/q+1;+3;;;;/p-4
InChIKeyBDMZACDPRAEKLR-UHFFFAOYSA-J
MW396.07 g/mol
LogP5.10
Rot. Bonds2

About 5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide

5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide (PubChem CID 134891298) has the molecular formula C8H8AlCl4N2PS2 and a molecular weight of 396.07 g/mol. Its IUPAC name is 5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide.

Molecular Properties

Compound Name5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide
PubChem CID134891298
Molecular FormulaC8H8AlCl4N2PS2
Molecular Weight396.07 g/mol
Exact Mass393.84
IUPAC Name5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide
SMILESCSc1n[n+](-c2ccccc2)ps1.Cl[Al-](Cl)(Cl)Cl
InChIInChI=1S/C8H8N2PS2.Al.4ClH/c1-12-8-9-10(11-13-8)7-5-3-2-4-6-7;;;;;/h2-6H,1H3;;4*1H/q+1;+3;;;;/p-4
InChIKeyBDMZACDPRAEKLR-UHFFFAOYSA-J
XLogP5.10
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.07
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Chloro-5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphole
CID 12516348
7,8-Dimethyl-2-methylsulfanyl-4-phenyl-6,9-dioxa-1-thia-3-aza-4-azonia-5lambda5-phosphaspiro[4.4]nona-2,4,7-triene;tetrachloroalumanuide
CID 134912321
N-[bis(diethylamino)phosphanyl]-N-ethylethanamine;5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide
CID 134912324
5-Ethyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide
CID 134912325
tetrachloroalumanuide;trimethyl-[(Z)-(5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-2-ium-2-ylidene)amino]silane
CID 138962519
2-Chloro-5-methylsulfanyl-3-phenyl-2-sulfanylidene-1,3,4,2lambda5-thiadiazaphosphole
CID 12516369
5-Ethylsulfanyl-3-phenylthiatriazol-3-ium
CID 21609358
3-Phenyl-5-propan-2-ylsulfanylthiatriazol-3-ium
CID 21625937
5-Methylsulfanyl-3-phenylthiatriazol-3-ium
CID 21625938
5-methylsulfanyl-3-phenyl-2H-1,3,4,2-thiadiazaphosphole
CID 101948109
5-Methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium
CID 134891299
7,8-Dimethyl-2-methylsulfanyl-4-phenyl-6,9-dioxa-1-thia-3-aza-4-azonia-5lambda5-phosphaspiro[4.4]nona-2,4,7-triene
CID 134912322

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide?
The IUPAC name of 5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide (CID 134891298) is 5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide.
What is the SMILES notation for 5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide?
The canonical SMILES for 5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide is CSc1n[n+](-c2ccccc2)ps1.Cl[Al-](Cl)(Cl)Cl.
What is the InChIKey of 5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide?
The InChIKey is BDMZACDPRAEKLR-UHFFFAOYSA-J. The full InChI is InChI=1S/C8H8N2PS2.Al.4ClH/c1-12-8-9-10(11-13-8)7-5-3-2-4-6-7;;;;;/h2-6H,1H3;;4*1H/q+1;+3;;;;/p-4.
What are the key properties of 5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide?
5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide has a molecular weight of 396.07 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide is sourced from PubChem (CID 134891298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).