4a-Methyl-1,2,3,4,4a,5,6,7-octahydrodispiro([1,3]-dithiolane-2,4'-naphthalene-7'-2''-[1,3]-dithiolane)

C15H22S4 — CID 4182495

IUPAC—
SMILESCC12CCC3(C=C1CCCC21SCCS1)SCCS3
InChIInChI=1S/C15H22S4/c1-13-5-6-14(16-7-8-17-14)11-12(13)3-2-4-15(13)18-9-10-19-15/h11H,2-10H2,1H3
InChIKeyPAUATRPREIQMBW-UHFFFAOYSA-N
MW330.61 g/mol
LogP5.25
Rot. Bonds

About 4a-Methyl-1,2,3,4,4a,5,6,7-octahydrodispiro([1,3]-dithiolane-2,4'-naphthalene-7'-2''-[1,3]-dithiolane)

4a-Methyl-1,2,3,4,4a,5,6,7-octahydrodispiro([1,3]-dithiolane-2,4'-naphthalene-7'-2''-[1,3]-dithiolane) (PubChem CID 4182495) has the molecular formula C15H22S4 and a molecular weight of 330.61 g/mol.

Molecular Properties

Compound Name4a-Methyl-1,2,3,4,4a,5,6,7-octahydrodispiro([1,3]-dithiolane-2,4'-naphthalene-7'-2''-[1,3]-dithiolane)
PubChem CID4182495
Molecular FormulaC15H22S4
Molecular Weight330.61 g/mol
Exact Mass330.06
IUPAC Name—
SMILESCC12CCC3(C=C1CCCC21SCCS1)SCCS3
InChIInChI=1S/C15H22S4/c1-13-5-6-14(16-7-8-17-14)11-12(13)3-2-4-15(13)18-9-10-19-15/h11H,2-10H2,1H3
InChIKeyPAUATRPREIQMBW-UHFFFAOYSA-N
XLogP5.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.61
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4a-Methyl-1,2,3,4,4a,5,6,7-octahydrodispiro([1,3]-dithiolane-2,4'-naphthalene-7'-2''-[1,3]-dithiolane)?
The IUPAC name of 4a-Methyl-1,2,3,4,4a,5,6,7-octahydrodispiro([1,3]-dithiolane-2,4'-naphthalene-7'-2''-[1,3]-dithiolane) (CID 4182495) is not available.
What is the SMILES notation for 4a-Methyl-1,2,3,4,4a,5,6,7-octahydrodispiro([1,3]-dithiolane-2,4'-naphthalene-7'-2''-[1,3]-dithiolane)?
The canonical SMILES for 4a-Methyl-1,2,3,4,4a,5,6,7-octahydrodispiro([1,3]-dithiolane-2,4'-naphthalene-7'-2''-[1,3]-dithiolane) is CC12CCC3(C=C1CCCC21SCCS1)SCCS3.
What is the InChIKey of 4a-Methyl-1,2,3,4,4a,5,6,7-octahydrodispiro([1,3]-dithiolane-2,4'-naphthalene-7'-2''-[1,3]-dithiolane)?
The InChIKey is PAUATRPREIQMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22S4/c1-13-5-6-14(16-7-8-17-14)11-12(13)3-2-4-15(13)18-9-10-19-15/h11H,2-10H2,1H3.
What are the key properties of 4a-Methyl-1,2,3,4,4a,5,6,7-octahydrodispiro([1,3]-dithiolane-2,4'-naphthalene-7'-2''-[1,3]-dithiolane)?
4a-Methyl-1,2,3,4,4a,5,6,7-octahydrodispiro([1,3]-dithiolane-2,4'-naphthalene-7'-2''-[1,3]-dithiolane) has a molecular weight of 330.61 g/mol, XLogP of 5.25, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-Methyl-1,2,3,4,4a,5,6,7-octahydrodispiro([1,3]-dithiolane-2,4'-naphthalene-7'-2''-[1,3]-dithiolane) is sourced from PubChem (CID 4182495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).