1-(5-chlorothiophen-2-yl)pentane-1,4-dione

C9H9ClO2S — CID 82127105

IUPAC1-(5-chlorothiophen-2-yl)pentane-1,4-dione
SMILESCC(=O)CCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C9H9ClO2S/c1-6(11)2-3-7(12)8-4-5-9(10)13-8/h4-5H,2-3H2,1H3
InChIKeyNTTBPMRPWILTLZ-UHFFFAOYSA-N
MW216.69 g/mol
LogP2.95
Rot. Bonds4

About 1-(5-chlorothiophen-2-yl)pentane-1,4-dione

1-(5-chlorothiophen-2-yl)pentane-1,4-dione (PubChem CID 82127105) has the molecular formula C9H9ClO2S and a molecular weight of 216.69 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)pentane-1,4-dione.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)pentane-1,4-dione
PubChem CID82127105
Molecular FormulaC9H9ClO2S
Molecular Weight216.69 g/mol
Exact Mass216.00
IUPAC Name1-(5-chlorothiophen-2-yl)pentane-1,4-dione
SMILESCC(=O)CCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C9H9ClO2S/c1-6(11)2-3-7(12)8-4-5-9(10)13-8/h4-5H,2-3H2,1H3
InChIKeyNTTBPMRPWILTLZ-UHFFFAOYSA-N
XLogP2.95
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.69
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chlorothiophen-2-yl)butane-1,3-dione
CID 43439048
4-amino-1-(5-chlorothiophen-2-yl)-4-methylpentan-1-one
CID 116571258
1-(5-chlorothiophen-2-yl)-4-(4-methylphenyl)butane-1,4-dione;ethane
CID 144689529
amino 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 142178615
4-(5-chlorothiophen-2-yl)-N-methoxy-4-oxobutanamide
CID 43054602
1-(5-chlorothiophen-2-yl)-3-(diethylamino)propan-1-one
CID 79017302
4-amino-1-(5-chlorothiophen-2-yl)pentan-1-one
CID 116571571
1-(5-chlorothiophen-2-yl)-4-methoxy-4-methylpentan-1-one
CID 103024754
1-(5-chlorothiophen-2-yl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione
CID 134021698
6-amino-1-(5-chlorothiophen-2-yl)-4-methylhexan-1-one
CID 116581530
N-butyl-4-(5-chlorothiophen-2-yl)-N-ethyl-4-oxobutanamide
CID 78785121
4-(5-chlorothiophen-2-yl)-N-(3-hydroxypropyl)-4-oxobutanamide
CID 78798225

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)pentane-1,4-dione?
The IUPAC name of 1-(5-chlorothiophen-2-yl)pentane-1,4-dione (CID 82127105) is 1-(5-chlorothiophen-2-yl)pentane-1,4-dione.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)pentane-1,4-dione?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)pentane-1,4-dione is CC(=O)CCC(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)pentane-1,4-dione?
The InChIKey is NTTBPMRPWILTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO2S/c1-6(11)2-3-7(12)8-4-5-9(10)13-8/h4-5H,2-3H2,1H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)pentane-1,4-dione?
1-(5-chlorothiophen-2-yl)pentane-1,4-dione has a molecular weight of 216.69 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)pentane-1,4-dione is sourced from PubChem (CID 82127105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).