1,2-bis(3-methylthiophen-2-yl)ethane-1,2-dione

C12H10O2S2 — CID 2734284

IUPAC1,2-bis(3-methylthiophen-2-yl)ethane-1,2-dione
SMILESCc1ccsc1C(=O)C(=O)c1sccc1C
InChIInChI=1S/C12H10O2S2/c1-7-3-5-15-11(7)9(13)10(14)12-8(2)4-6-16-12/h3-6H,1-2H3
InChIKeyGCAXOUZIAQDEHD-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.49
Rot. Bonds3

About 1,2-bis(3-methylthiophen-2-yl)ethane-1,2-dione

1,2-bis(3-methylthiophen-2-yl)ethane-1,2-dione (PubChem CID 2734284) has the molecular formula C12H10O2S2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 1,2-bis(3-methylthiophen-2-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1,2-bis(3-methylthiophen-2-yl)ethane-1,2-dione
PubChem CID2734284
Molecular FormulaC12H10O2S2
Molecular Weight250.34 g/mol
Exact Mass250.01
IUPAC Name1,2-bis(3-methylthiophen-2-yl)ethane-1,2-dione
SMILESCc1ccsc1C(=O)C(=O)c1sccc1C
InChIInChI=1S/C12H10O2S2/c1-7-3-5-15-11(7)9(13)10(14)12-8(2)4-6-16-12/h3-6H,1-2H3
InChIKeyGCAXOUZIAQDEHD-UHFFFAOYSA-N
XLogP3.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(3-methylthiophen-2-yl)ethane-1,2-dione?
The IUPAC name of 1,2-bis(3-methylthiophen-2-yl)ethane-1,2-dione (CID 2734284) is 1,2-bis(3-methylthiophen-2-yl)ethane-1,2-dione.
What is the SMILES notation for 1,2-bis(3-methylthiophen-2-yl)ethane-1,2-dione?
The canonical SMILES for 1,2-bis(3-methylthiophen-2-yl)ethane-1,2-dione is Cc1ccsc1C(=O)C(=O)c1sccc1C.
What is the InChIKey of 1,2-bis(3-methylthiophen-2-yl)ethane-1,2-dione?
The InChIKey is GCAXOUZIAQDEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2S2/c1-7-3-5-15-11(7)9(13)10(14)12-8(2)4-6-16-12/h3-6H,1-2H3.
What are the key properties of 1,2-bis(3-methylthiophen-2-yl)ethane-1,2-dione?
1,2-bis(3-methylthiophen-2-yl)ethane-1,2-dione has a molecular weight of 250.34 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(3-methylthiophen-2-yl)ethane-1,2-dione is sourced from PubChem (CID 2734284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).