1-(2,4-dichlorophenyl)-4-thiophen-2-ylbutane-1,4-dione

C14H10Cl2O2S — CID 126060994

IUPAC1-(2,4-dichlorophenyl)-4-thiophen-2-ylbutane-1,4-dione
SMILESO=C(CCC(=O)c1ccc(Cl)cc1Cl)c1cccs1
InChIInChI=1S/C14H10Cl2O2S/c15-9-3-4-10(11(16)8-9)12(17)5-6-13(18)14-2-1-7-19-14/h1-4,7-8H,5-6H2
InChIKeySYFGOWCTMSHCQN-UHFFFAOYSA-N
MW313.20 g/mol
LogP4.90
Rot. Bonds5

About 1-(2,4-dichlorophenyl)-4-thiophen-2-ylbutane-1,4-dione

1-(2,4-dichlorophenyl)-4-thiophen-2-ylbutane-1,4-dione (PubChem CID 126060994) has the molecular formula C14H10Cl2O2S and a molecular weight of 313.20 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-4-thiophen-2-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-4-thiophen-2-ylbutane-1,4-dione
PubChem CID126060994
Molecular FormulaC14H10Cl2O2S
Molecular Weight313.20 g/mol
Exact Mass311.98
IUPAC Name1-(2,4-dichlorophenyl)-4-thiophen-2-ylbutane-1,4-dione
SMILESO=C(CCC(=O)c1ccc(Cl)cc1Cl)c1cccs1
InChIInChI=1S/C14H10Cl2O2S/c15-9-3-4-10(11(16)8-9)12(17)5-6-13(18)14-2-1-7-19-14/h1-4,7-8H,5-6H2
InChIKeySYFGOWCTMSHCQN-UHFFFAOYSA-N
XLogP4.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-oxo-4-thiophen-2-ylbutyl) 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 7843773
2-(2,4-dichlorophenoxy)-1-thiophen-2-ylethanone
CID 60625907
4-(2,5-dichlorophenyl)sulfinyl-1-thiophen-2-ylbutan-1-one
CID 64637636
4-(2,5-dichlorophenyl)sulfonyl-1-thiophen-2-ylbutan-1-one
CID 64643110
1-(2,4-dichlorophenyl)-4-methylpent-4-en-1-one
CID 115802801
N-[3-[(2,4-dichlorobenzoyl)amino]phenyl]thiophene-2-carboxamide
CID 2280085
1-(2,4-dichlorophenyl)-3-methylsulfonylpropan-1-one
CID 114969550
1-thiophen-2-ylpentane-1,4-dione
CID 2741853
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 2,4-dichlorobenzoate
CID 4858613
N-(4-chloro-2-pyridinyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 108796358
2-(2,5-dichlorophenyl)sulfonyl-1-thiophen-2-ylethanone
CID 64643112
1-(2,4-dichlorophenyl)-4-(1,3-thiazol-2-yl)butan-1-one
CID 10732947

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-4-thiophen-2-ylbutane-1,4-dione?
The IUPAC name of 1-(2,4-dichlorophenyl)-4-thiophen-2-ylbutane-1,4-dione (CID 126060994) is 1-(2,4-dichlorophenyl)-4-thiophen-2-ylbutane-1,4-dione.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-4-thiophen-2-ylbutane-1,4-dione?
The canonical SMILES for 1-(2,4-dichlorophenyl)-4-thiophen-2-ylbutane-1,4-dione is O=C(CCC(=O)c1ccc(Cl)cc1Cl)c1cccs1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-4-thiophen-2-ylbutane-1,4-dione?
The InChIKey is SYFGOWCTMSHCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2O2S/c15-9-3-4-10(11(16)8-9)12(17)5-6-13(18)14-2-1-7-19-14/h1-4,7-8H,5-6H2.
What are the key properties of 1-(2,4-dichlorophenyl)-4-thiophen-2-ylbutane-1,4-dione?
1-(2,4-dichlorophenyl)-4-thiophen-2-ylbutane-1,4-dione has a molecular weight of 313.20 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-4-thiophen-2-ylbutane-1,4-dione is sourced from PubChem (CID 126060994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).