(Z)-2-methylsulfanyl-1,4-di(thiophen-3-yl)but-2-ene-1,4-dione

C13H10O2S3 — CID 162402283

IUPAC(Z)-2-methylsulfanyl-1,4-di(thiophen-3-yl)but-2-ene-1,4-dione
SMILESCS/C(=C\C(=O)c1ccsc1)C(=O)c1ccsc1
InChIInChI=1S/C13H10O2S3/c1-16-12(13(15)10-3-5-18-8-10)6-11(14)9-2-4-17-7-9/h2-8H,1H3/b12-6-
InChIKeyCCJOMSXUESCCCY-SDQBBNPISA-N
MW294.42 g/mol
LogP4.12
Rot. Bonds5

About (Z)-2-methylsulfanyl-1,4-di(thiophen-3-yl)but-2-ene-1,4-dione

(Z)-2-methylsulfanyl-1,4-di(thiophen-3-yl)but-2-ene-1,4-dione (PubChem CID 162402283) has the molecular formula C13H10O2S3 and a molecular weight of 294.42 g/mol. Its IUPAC name is (Z)-2-methylsulfanyl-1,4-di(thiophen-3-yl)but-2-ene-1,4-dione.

Molecular Properties

Compound Name(Z)-2-methylsulfanyl-1,4-di(thiophen-3-yl)but-2-ene-1,4-dione
PubChem CID162402283
Molecular FormulaC13H10O2S3
Molecular Weight294.42 g/mol
Exact Mass293.98
IUPAC Name(Z)-2-methylsulfanyl-1,4-di(thiophen-3-yl)but-2-ene-1,4-dione
SMILESCS/C(=C\C(=O)c1ccsc1)C(=O)c1ccsc1
InChIInChI=1S/C13H10O2S3/c1-16-12(13(15)10-3-5-18-8-10)6-11(14)9-2-4-17-7-9/h2-8H,1H3/b12-6-
InChIKeyCCJOMSXUESCCCY-SDQBBNPISA-N
XLogP4.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 54.12
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 (Z)-2-methylsulfanyl-1,4-di(thiophen-3-yl)but-2-ene-1,4-dione?
The IUPAC name of (Z)-2-methylsulfanyl-1,4-di(thiophen-3-yl)but-2-ene-1,4-dione (CID 162402283) is (Z)-2-methylsulfanyl-1,4-di(thiophen-3-yl)but-2-ene-1,4-dione.
What is the SMILES notation for (Z)-2-methylsulfanyl-1,4-di(thiophen-3-yl)but-2-ene-1,4-dione?
The canonical SMILES for (Z)-2-methylsulfanyl-1,4-di(thiophen-3-yl)but-2-ene-1,4-dione is CS/C(=C\C(=O)c1ccsc1)C(=O)c1ccsc1.
What is the InChIKey of (Z)-2-methylsulfanyl-1,4-di(thiophen-3-yl)but-2-ene-1,4-dione?
The InChIKey is CCJOMSXUESCCCY-SDQBBNPISA-N. The full InChI is InChI=1S/C13H10O2S3/c1-16-12(13(15)10-3-5-18-8-10)6-11(14)9-2-4-17-7-9/h2-8H,1H3/b12-6-.
What are the key properties of (Z)-2-methylsulfanyl-1,4-di(thiophen-3-yl)but-2-ene-1,4-dione?
(Z)-2-methylsulfanyl-1,4-di(thiophen-3-yl)but-2-ene-1,4-dione has a molecular weight of 294.42 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methylsulfanyl-1,4-di(thiophen-3-yl)but-2-ene-1,4-dione is sourced from PubChem (CID 162402283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).