2-methylsulfanyl-1,4-di(thiophen-3-yl)butane-1,4-dione

C13H12O2S3 — CID 24864782

IUPAC2-methylsulfanyl-1,4-di(thiophen-3-yl)butane-1,4-dione
SMILESCSC(CC(=O)c1ccsc1)C(=O)c1ccsc1
InChIInChI=1S/C13H12O2S3/c1-16-12(13(15)10-3-5-18-8-10)6-11(14)9-2-4-17-7-9/h2-5,7-8,12H,6H2,1H3
InChIKeyGPXUIPOSKCDZCH-UHFFFAOYSA-N
MW296.44 g/mol
LogP4.00
Rot. Bonds6

About 2-methylsulfanyl-1,4-di(thiophen-3-yl)butane-1,4-dione

2-methylsulfanyl-1,4-di(thiophen-3-yl)butane-1,4-dione (PubChem CID 24864782) has the molecular formula C13H12O2S3 and a molecular weight of 296.44 g/mol. Its IUPAC name is 2-methylsulfanyl-1,4-di(thiophen-3-yl)butane-1,4-dione.

Molecular Properties

Compound Name2-methylsulfanyl-1,4-di(thiophen-3-yl)butane-1,4-dione
PubChem CID24864782
Molecular FormulaC13H12O2S3
Molecular Weight296.44 g/mol
Exact Mass296.00
IUPAC Name2-methylsulfanyl-1,4-di(thiophen-3-yl)butane-1,4-dione
SMILESCSC(CC(=O)c1ccsc1)C(=O)c1ccsc1
InChIInChI=1S/C13H12O2S3/c1-16-12(13(15)10-3-5-18-8-10)6-11(14)9-2-4-17-7-9/h2-5,7-8,12H,6H2,1H3
InChIKeyGPXUIPOSKCDZCH-UHFFFAOYSA-N
XLogP4.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-oxo-2-thiophen-3-ylethyl)propanedioic acid
CID 6611424
2-methyl-4-oxo-4-thiophen-3-ylbutanoic acid
CID 20529994
3,5,5-trimethyl-1-thiophen-3-ylhexan-1-one
CID 114975180
2-methyl-2-methylsulfanyl-1-thiophen-3-ylpropan-1-one
CID 130648516
(3R)-4,4,4-trifluoro-3-hydroxy-1-thiophen-3-ylbutan-1-one
CID 125492390
2-bromo-1-thiophen-3-ylbutan-1-one
CID 59598618
(2S)-2-amino-1-thiophen-3-ylbutan-1-one
CID 165468117
3-amino-2-methyl-1-thiophen-3-ylpropan-1-one
CID 116564427
(2S)-1-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-4-thiophen-3-ylbutane-1,4-dione
CID 41137585
2-(thiophene-3-carbonyl)butanamide
CID 90985419
1-thiophen-3-ylbut-3-yn-1-one
CID 62234411
2-hydroxy-2-methyl-1-thiophen-3-ylbutan-1-one
CID 103446763

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-1,4-di(thiophen-3-yl)butane-1,4-dione?
The IUPAC name of 2-methylsulfanyl-1,4-di(thiophen-3-yl)butane-1,4-dione (CID 24864782) is 2-methylsulfanyl-1,4-di(thiophen-3-yl)butane-1,4-dione.
What is the SMILES notation for 2-methylsulfanyl-1,4-di(thiophen-3-yl)butane-1,4-dione?
The canonical SMILES for 2-methylsulfanyl-1,4-di(thiophen-3-yl)butane-1,4-dione is CSC(CC(=O)c1ccsc1)C(=O)c1ccsc1.
What is the InChIKey of 2-methylsulfanyl-1,4-di(thiophen-3-yl)butane-1,4-dione?
The InChIKey is GPXUIPOSKCDZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2S3/c1-16-12(13(15)10-3-5-18-8-10)6-11(14)9-2-4-17-7-9/h2-5,7-8,12H,6H2,1H3.
What are the key properties of 2-methylsulfanyl-1,4-di(thiophen-3-yl)butane-1,4-dione?
2-methylsulfanyl-1,4-di(thiophen-3-yl)butane-1,4-dione has a molecular weight of 296.44 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-1,4-di(thiophen-3-yl)butane-1,4-dione is sourced from PubChem (CID 24864782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).