1-(3,4-dimethylthieno[2,3-b]thiophen-5-yl)-3,3-bis(methylsulfanyl)prop-2-en-1-one

C13H14OS4 — CID 2820367

IUPAC1-(3,4-dimethylthieno[2,3-b]thiophen-5-yl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
SMILESCSC(=CC(=O)c1sc2scc(C)c2c1C)SC
InChIInChI=1S/C13H14OS4/c1-7-6-17-13-11(7)8(2)12(18-13)9(14)5-10(15-3)16-4/h5-6H,1-4H3
InChIKeyVIFRAQAYRDAJCR-UHFFFAOYSA-N
MW314.52 g/mol
LogP5.33
Rot. Bonds4

About 1-(3,4-dimethylthieno[2,3-b]thiophen-5-yl)-3,3-bis(methylsulfanyl)prop-2-en-1-one

1-(3,4-dimethylthieno[2,3-b]thiophen-5-yl)-3,3-bis(methylsulfanyl)prop-2-en-1-one (PubChem CID 2820367) has the molecular formula C13H14OS4 and a molecular weight of 314.52 g/mol. Its IUPAC name is 1-(3,4-dimethylthieno[2,3-b]thiophen-5-yl)-3,3-bis(methylsulfanyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3,4-dimethylthieno[2,3-b]thiophen-5-yl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
PubChem CID2820367
Molecular FormulaC13H14OS4
Molecular Weight314.52 g/mol
Exact Mass313.99
IUPAC Name1-(3,4-dimethylthieno[2,3-b]thiophen-5-yl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
SMILESCSC(=CC(=O)c1sc2scc(C)c2c1C)SC
InChIInChI=1S/C13H14OS4/c1-7-6-17-13-11(7)8(2)12(18-13)9(14)5-10(15-3)16-4/h5-6H,1-4H3
InChIKeyVIFRAQAYRDAJCR-UHFFFAOYSA-N
XLogP5.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.52
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylthieno[2,3-b]thiophen-5-yl)-3,3-bis(methylsulfanyl)prop-2-en-1-one?
The IUPAC name of 1-(3,4-dimethylthieno[2,3-b]thiophen-5-yl)-3,3-bis(methylsulfanyl)prop-2-en-1-one (CID 2820367) is 1-(3,4-dimethylthieno[2,3-b]thiophen-5-yl)-3,3-bis(methylsulfanyl)prop-2-en-1-one.
What is the SMILES notation for 1-(3,4-dimethylthieno[2,3-b]thiophen-5-yl)-3,3-bis(methylsulfanyl)prop-2-en-1-one?
The canonical SMILES for 1-(3,4-dimethylthieno[2,3-b]thiophen-5-yl)-3,3-bis(methylsulfanyl)prop-2-en-1-one is CSC(=CC(=O)c1sc2scc(C)c2c1C)SC.
What is the InChIKey of 1-(3,4-dimethylthieno[2,3-b]thiophen-5-yl)-3,3-bis(methylsulfanyl)prop-2-en-1-one?
The InChIKey is VIFRAQAYRDAJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14OS4/c1-7-6-17-13-11(7)8(2)12(18-13)9(14)5-10(15-3)16-4/h5-6H,1-4H3.
What are the key properties of 1-(3,4-dimethylthieno[2,3-b]thiophen-5-yl)-3,3-bis(methylsulfanyl)prop-2-en-1-one?
1-(3,4-dimethylthieno[2,3-b]thiophen-5-yl)-3,3-bis(methylsulfanyl)prop-2-en-1-one has a molecular weight of 314.52 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylthieno[2,3-b]thiophen-5-yl)-3,3-bis(methylsulfanyl)prop-2-en-1-one is sourced from PubChem (CID 2820367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).