1-(5-tert-butylthiophen-2-yl)-4-thiophen-2-ylbutane-1,4-dione

C16H18O2S2 — CID 144689379

IUPAC1-(5-tert-butylthiophen-2-yl)-4-thiophen-2-ylbutane-1,4-dione
SMILESCC(C)(C)c1ccc(C(=O)CCC(=O)c2cccs2)s1
InChIInChI=1S/C16H18O2S2/c1-16(2,3)15-9-8-14(20-15)12(18)7-6-11(17)13-5-4-10-19-13/h4-5,8-10H,6-7H2,1-3H3
InChIKeyIRHSCGVTQZDSHT-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.95
Rot. Bonds5

About 1-(5-tert-butylthiophen-2-yl)-4-thiophen-2-ylbutane-1,4-dione

1-(5-tert-butylthiophen-2-yl)-4-thiophen-2-ylbutane-1,4-dione (PubChem CID 144689379) has the molecular formula C16H18O2S2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 1-(5-tert-butylthiophen-2-yl)-4-thiophen-2-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-(5-tert-butylthiophen-2-yl)-4-thiophen-2-ylbutane-1,4-dione
PubChem CID144689379
Molecular FormulaC16H18O2S2
Molecular Weight306.45 g/mol
Exact Mass306.07
IUPAC Name1-(5-tert-butylthiophen-2-yl)-4-thiophen-2-ylbutane-1,4-dione
SMILESCC(C)(C)c1ccc(C(=O)CCC(=O)c2cccs2)s1
InChIInChI=1S/C16H18O2S2/c1-16(2,3)15-9-8-14(20-15)12(18)7-6-11(17)13-5-4-10-19-13/h4-5,8-10H,6-7H2,1-3H3
InChIKeyIRHSCGVTQZDSHT-UHFFFAOYSA-N
XLogP4.95
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-thiophen-2-ylpentane-1,4-dione
CID 2741853
6,6-dimethyl-1-thiophen-2-ylheptane-1,5-dione
CID 15128597
1-(5-tert-butylthiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206792
1-(5-tert-butylthiophen-2-yl)-3-pyridin-2-ylpropan-1-one
CID 58228727
methyl-bis(3-oxo-3-thiophen-2-ylpropyl)azanium
CID 2064474
1-thiophen-2-ylpropan-1-one
CID 26179
1-(5-tert-butylthiophen-2-yl)-3-methylpentan-1-one
CID 114874097
butanoyl 4-oxo-4-thiophen-2-ylbutanoate
CID 174440154
5-hydroxy-1-thiophen-2-ylpentan-1-one
CID 102168662
4-amino-1-thiophen-2-ylbutan-1-one
CID 55267003
1-(5-tert-butylthiophen-2-yl)-3-pyrazin-2-ylpropan-1-one
CID 58228758
4-amino-1-thiophen-2-ylpentan-1-one
CID 116571816

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butylthiophen-2-yl)-4-thiophen-2-ylbutane-1,4-dione?
The IUPAC name of 1-(5-tert-butylthiophen-2-yl)-4-thiophen-2-ylbutane-1,4-dione (CID 144689379) is 1-(5-tert-butylthiophen-2-yl)-4-thiophen-2-ylbutane-1,4-dione.
What is the SMILES notation for 1-(5-tert-butylthiophen-2-yl)-4-thiophen-2-ylbutane-1,4-dione?
The canonical SMILES for 1-(5-tert-butylthiophen-2-yl)-4-thiophen-2-ylbutane-1,4-dione is CC(C)(C)c1ccc(C(=O)CCC(=O)c2cccs2)s1.
What is the InChIKey of 1-(5-tert-butylthiophen-2-yl)-4-thiophen-2-ylbutane-1,4-dione?
The InChIKey is IRHSCGVTQZDSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2S2/c1-16(2,3)15-9-8-14(20-15)12(18)7-6-11(17)13-5-4-10-19-13/h4-5,8-10H,6-7H2,1-3H3.
What are the key properties of 1-(5-tert-butylthiophen-2-yl)-4-thiophen-2-ylbutane-1,4-dione?
1-(5-tert-butylthiophen-2-yl)-4-thiophen-2-ylbutane-1,4-dione has a molecular weight of 306.45 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butylthiophen-2-yl)-4-thiophen-2-ylbutane-1,4-dione is sourced from PubChem (CID 144689379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).