14-methyl-3,13-dithiatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,10,12(16),14-hexaene-7,8-dione

C15H8O2S2 — CID 162643116

IUPAC14-methyl-3,13-dithiatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,10,12(16),14-hexaene-7,8-dione
SMILESCc1cc2c3c(ccc2s1)C(=O)C(=O)c1ccsc1-3
InChIInChI=1S/C15H8O2S2/c1-7-6-10-11(19-7)3-2-8-12(10)15-9(4-5-18-15)14(17)13(8)16/h2-6H,1H3
InChIKeyVGBAAUIVESFOPE-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.32
Rot. Bonds

About 14-methyl-3,13-dithiatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,10,12(16),14-hexaene-7,8-dione

14-methyl-3,13-dithiatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,10,12(16),14-hexaene-7,8-dione (PubChem CID 162643116) has the molecular formula C15H8O2S2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 14-methyl-3,13-dithiatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,10,12(16),14-hexaene-7,8-dione.

Molecular Properties

Compound Name14-methyl-3,13-dithiatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,10,12(16),14-hexaene-7,8-dione
PubChem CID162643116
Molecular FormulaC15H8O2S2
Molecular Weight284.36 g/mol
Exact Mass284.00
IUPAC Name14-methyl-3,13-dithiatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,10,12(16),14-hexaene-7,8-dione
SMILESCc1cc2c3c(ccc2s1)C(=O)C(=O)c1ccsc1-3
InChIInChI=1S/C15H8O2S2/c1-7-6-10-11(19-7)3-2-8-12(10)15-9(4-5-18-15)14(17)13(8)16/h2-6H,1H3
InChIKeyVGBAAUIVESFOPE-UHFFFAOYSA-N
XLogP4.32
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 14-methyl-3,13-dithiatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,10,12(16),14-hexaene-7,8-dione?
The IUPAC name of 14-methyl-3,13-dithiatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,10,12(16),14-hexaene-7,8-dione (CID 162643116) is 14-methyl-3,13-dithiatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,10,12(16),14-hexaene-7,8-dione.
What is the SMILES notation for 14-methyl-3,13-dithiatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,10,12(16),14-hexaene-7,8-dione?
The canonical SMILES for 14-methyl-3,13-dithiatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,10,12(16),14-hexaene-7,8-dione is Cc1cc2c3c(ccc2s1)C(=O)C(=O)c1ccsc1-3.
What is the InChIKey of 14-methyl-3,13-dithiatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,10,12(16),14-hexaene-7,8-dione?
The InChIKey is VGBAAUIVESFOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8O2S2/c1-7-6-10-11(19-7)3-2-8-12(10)15-9(4-5-18-15)14(17)13(8)16/h2-6H,1H3.
What are the key properties of 14-methyl-3,13-dithiatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,10,12(16),14-hexaene-7,8-dione?
14-methyl-3,13-dithiatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,10,12(16),14-hexaene-7,8-dione has a molecular weight of 284.36 g/mol, XLogP of 4.32, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methyl-3,13-dithiatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,10,12(16),14-hexaene-7,8-dione is sourced from PubChem (CID 162643116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).