2,3-dibutyl-1,4-dithiophen-2-ylbutane-1,4-dione

C20H26O2S2 — CID 3628681

IUPAC2,3-dibutyl-1,4-dithiophen-2-ylbutane-1,4-dione
SMILESCCCCC(C(=O)c1cccs1)C(CCCC)C(=O)c1cccs1
InChIInChI=1S/C20H26O2S2/c1-3-5-9-15(19(21)17-11-7-13-23-17)16(10-6-4-2)20(22)18-12-8-14-24-18/h7-8,11-16H,3-6,9-10H2,1-2H3
InChIKeyJLKDAEGFZSFYSV-UHFFFAOYSA-N
MW362.56 g/mol
LogP6.49
Rot. Bonds11

About 2,3-dibutyl-1,4-dithiophen-2-ylbutane-1,4-dione

2,3-dibutyl-1,4-dithiophen-2-ylbutane-1,4-dione (PubChem CID 3628681) has the molecular formula C20H26O2S2 and a molecular weight of 362.56 g/mol. Its IUPAC name is 2,3-dibutyl-1,4-dithiophen-2-ylbutane-1,4-dione.

Molecular Properties

Compound Name2,3-dibutyl-1,4-dithiophen-2-ylbutane-1,4-dione
PubChem CID3628681
Molecular FormulaC20H26O2S2
Molecular Weight362.56 g/mol
Exact Mass362.14
IUPAC Name2,3-dibutyl-1,4-dithiophen-2-ylbutane-1,4-dione
SMILESCCCCC(C(=O)c1cccs1)C(CCCC)C(=O)c1cccs1
InChIInChI=1S/C20H26O2S2/c1-3-5-9-15(19(21)17-11-7-13-23-17)16(10-6-4-2)20(22)18-12-8-14-24-18/h7-8,11-16H,3-6,9-10H2,1-2H3
InChIKeyJLKDAEGFZSFYSV-UHFFFAOYSA-N
XLogP6.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.56
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(thiophene-2-carbonyl)hexanoic acid
CID 69343472
2-propyl-1,3-dithiophen-2-ylpropane-1,3-dione
CID 132603517
2-methyl-1-thiophen-2-yldecane-1,3-dione
CID 61333341
3-butylsulfanyl-2-(butylsulfanylmethyl)-1-thiophen-2-ylpropan-1-one
CID 13468320
ethyl 3-oxo-2-(thiophene-2-carbonyl)-3-thiophen-2-ylpropanoate
CID 139814505
ethyl 2-chloro-3-oxo-3-thiophen-2-ylpropanoate
CID 57214731
2-pyrrolidin-1-yl-1-thiophen-2-ylpentan-1-one
CID 71721462
ethyl (2S)-3-oxo-2-(thiophene-2-carbonyl)butanoate
CID 98044566
4-oxo-2-(thiophene-2-carbonyl)heptanoic acid
CID 68665065
3-methyl-1-thiophen-2-ylhexan-1-one
CID 62621869
1-thiophen-2-ylpropan-1-one
CID 26179
heptyl thiophene-2-carboxylate
CID 574115

Frequently Asked Questions

What is the IUPAC name of 2,3-dibutyl-1,4-dithiophen-2-ylbutane-1,4-dione?
The IUPAC name of 2,3-dibutyl-1,4-dithiophen-2-ylbutane-1,4-dione (CID 3628681) is 2,3-dibutyl-1,4-dithiophen-2-ylbutane-1,4-dione.
What is the SMILES notation for 2,3-dibutyl-1,4-dithiophen-2-ylbutane-1,4-dione?
The canonical SMILES for 2,3-dibutyl-1,4-dithiophen-2-ylbutane-1,4-dione is CCCCC(C(=O)c1cccs1)C(CCCC)C(=O)c1cccs1.
What is the InChIKey of 2,3-dibutyl-1,4-dithiophen-2-ylbutane-1,4-dione?
The InChIKey is JLKDAEGFZSFYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O2S2/c1-3-5-9-15(19(21)17-11-7-13-23-17)16(10-6-4-2)20(22)18-12-8-14-24-18/h7-8,11-16H,3-6,9-10H2,1-2H3.
What are the key properties of 2,3-dibutyl-1,4-dithiophen-2-ylbutane-1,4-dione?
2,3-dibutyl-1,4-dithiophen-2-ylbutane-1,4-dione has a molecular weight of 362.56 g/mol, XLogP of 6.49, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibutyl-1,4-dithiophen-2-ylbutane-1,4-dione is sourced from PubChem (CID 3628681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).