2-methyl-4-phenyl-1,3,2-dithialumolane

C9H11AlS2 — CID 153438524

IUPAC2-methyl-4-phenyl-1,3,2-dithialumolane
SMILESC[Al]1SCC(c2ccccc2)S1
InChIInChI=1S/C8H10S2.CH3.Al/c9-6-8(10)7-4-2-1-3-5-7;;/h1-5,8-10H,6H2;1H3;/q;;+2/p-2
InChIKeyPQSHDYPWNYKZGR-UHFFFAOYSA-L
MW210.30 g/mol
LogP3.33
Rot. Bonds1

About 2-methyl-4-phenyl-1,3,2-dithialumolane

2-methyl-4-phenyl-1,3,2-dithialumolane (PubChem CID 153438524) has the molecular formula C9H11AlS2 and a molecular weight of 210.30 g/mol. Its IUPAC name is 2-methyl-4-phenyl-1,3,2-dithialumolane.

Molecular Properties

Compound Name2-methyl-4-phenyl-1,3,2-dithialumolane
PubChem CID153438524
Molecular FormulaC9H11AlS2
Molecular Weight210.30 g/mol
Exact Mass210.01
IUPAC Name2-methyl-4-phenyl-1,3,2-dithialumolane
SMILESC[Al]1SCC(c2ccccc2)S1
InChIInChI=1S/C8H10S2.CH3.Al/c9-6-8(10)7-4-2-1-3-5-7;;/h1-5,8-10H,6H2;1H3;/q;;+2/p-2
InChIKeyPQSHDYPWNYKZGR-UHFFFAOYSA-L
XLogP3.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-phenyl-1,3,2-dithialumolane?
The IUPAC name of 2-methyl-4-phenyl-1,3,2-dithialumolane (CID 153438524) is 2-methyl-4-phenyl-1,3,2-dithialumolane.
What is the SMILES notation for 2-methyl-4-phenyl-1,3,2-dithialumolane?
The canonical SMILES for 2-methyl-4-phenyl-1,3,2-dithialumolane is C[Al]1SCC(c2ccccc2)S1.
What is the InChIKey of 2-methyl-4-phenyl-1,3,2-dithialumolane?
The InChIKey is PQSHDYPWNYKZGR-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H10S2.CH3.Al/c9-6-8(10)7-4-2-1-3-5-7;;/h1-5,8-10H,6H2;1H3;/q;;+2/p-2.
What are the key properties of 2-methyl-4-phenyl-1,3,2-dithialumolane?
2-methyl-4-phenyl-1,3,2-dithialumolane has a molecular weight of 210.30 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-phenyl-1,3,2-dithialumolane is sourced from PubChem (CID 153438524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).