2,3-bis[(2,4,6-trimethylphenyl)methylsulfanyl]naphthalene-1,4-dione

C30H30O2S2 — CID 56934596

IUPAC2,3-bis[(2,4,6-trimethylphenyl)methylsulfanyl]naphthalene-1,4-dione
SMILESCc1cc(C)c(CSC2=C(SCc3c(C)cc(C)cc3C)C(=O)c3ccccc3C2=O)c(C)c1
InChIInChI=1S/C30H30O2S2/c1-17-11-19(3)25(20(4)12-17)15-33-29-27(31)23-9-7-8-10-24(23)28(32)30(29)34-16-26-21(5)13-18(2)14-22(26)6/h7-14H,15-16H2,1-6H3
InChIKeyFSCNGDJYVZVVFV-UHFFFAOYSA-N
MW486.70 g/mol
LogP7.99
Rot. Bonds6

About 2,3-bis[(2,4,6-trimethylphenyl)methylsulfanyl]naphthalene-1,4-dione

2,3-bis[(2,4,6-trimethylphenyl)methylsulfanyl]naphthalene-1,4-dione (PubChem CID 56934596) has the molecular formula C30H30O2S2 and a molecular weight of 486.70 g/mol. Its IUPAC name is 2,3-bis[(2,4,6-trimethylphenyl)methylsulfanyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2,3-bis[(2,4,6-trimethylphenyl)methylsulfanyl]naphthalene-1,4-dione
PubChem CID56934596
Molecular FormulaC30H30O2S2
Molecular Weight486.70 g/mol
Exact Mass486.17
IUPAC Name2,3-bis[(2,4,6-trimethylphenyl)methylsulfanyl]naphthalene-1,4-dione
SMILESCc1cc(C)c(CSC2=C(SCc3c(C)cc(C)cc3C)C(=O)c3ccccc3C2=O)c(C)c1
InChIInChI=1S/C30H30O2S2/c1-17-11-19(3)25(20(4)12-17)15-33-29-27(31)23-9-7-8-10-24(23)28(32)30(29)34-16-26-21(5)13-18(2)14-22(26)6/h7-14H,15-16H2,1-6H3
InChIKeyFSCNGDJYVZVVFV-UHFFFAOYSA-N
XLogP7.99
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.70
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 2,3-bis[(2,4,6-trimethylphenyl)methylsulfanyl]naphthalene-1,4-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(2,4,6-trimethylphenyl)methylsulfanyl]naphthalene-1,4-dione?
The IUPAC name of 2,3-bis[(2,4,6-trimethylphenyl)methylsulfanyl]naphthalene-1,4-dione (CID 56934596) is 2,3-bis[(2,4,6-trimethylphenyl)methylsulfanyl]naphthalene-1,4-dione.
What is the SMILES notation for 2,3-bis[(2,4,6-trimethylphenyl)methylsulfanyl]naphthalene-1,4-dione?
The canonical SMILES for 2,3-bis[(2,4,6-trimethylphenyl)methylsulfanyl]naphthalene-1,4-dione is Cc1cc(C)c(CSC2=C(SCc3c(C)cc(C)cc3C)C(=O)c3ccccc3C2=O)c(C)c1.
What is the InChIKey of 2,3-bis[(2,4,6-trimethylphenyl)methylsulfanyl]naphthalene-1,4-dione?
The InChIKey is FSCNGDJYVZVVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O2S2/c1-17-11-19(3)25(20(4)12-17)15-33-29-27(31)23-9-7-8-10-24(23)28(32)30(29)34-16-26-21(5)13-18(2)14-22(26)6/h7-14H,15-16H2,1-6H3.
What are the key properties of 2,3-bis[(2,4,6-trimethylphenyl)methylsulfanyl]naphthalene-1,4-dione?
2,3-bis[(2,4,6-trimethylphenyl)methylsulfanyl]naphthalene-1,4-dione has a molecular weight of 486.70 g/mol, XLogP of 7.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(2,4,6-trimethylphenyl)methylsulfanyl]naphthalene-1,4-dione is sourced from PubChem (CID 56934596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).