1-(5-chlorothiophen-2-yl)-3-cyclopropylpropane-1,3-dione

C10H9ClO2S — CID 63320072

IUPAC1-(5-chlorothiophen-2-yl)-3-cyclopropylpropane-1,3-dione
SMILESO=C(CC(=O)C1CC1)c1ccc(Cl)s1
InChIInChI=1S/C10H9ClO2S/c11-10-4-3-9(14-10)8(13)5-7(12)6-1-2-6/h3-4,6H,1-2,5H2
InChIKeyFYFOULWVYLBODZ-UHFFFAOYSA-N
MW228.70 g/mol
LogP2.95
Rot. Bonds4

About 1-(5-chlorothiophen-2-yl)-3-cyclopropylpropane-1,3-dione

1-(5-chlorothiophen-2-yl)-3-cyclopropylpropane-1,3-dione (PubChem CID 63320072) has the molecular formula C10H9ClO2S and a molecular weight of 228.70 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-3-cyclopropylpropane-1,3-dione.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-3-cyclopropylpropane-1,3-dione
PubChem CID63320072
Molecular FormulaC10H9ClO2S
Molecular Weight228.70 g/mol
Exact Mass228.00
IUPAC Name1-(5-chlorothiophen-2-yl)-3-cyclopropylpropane-1,3-dione
SMILESO=C(CC(=O)C1CC1)c1ccc(Cl)s1
InChIInChI=1S/C10H9ClO2S/c11-10-4-3-9(14-10)8(13)5-7(12)6-1-2-6/h3-4,6H,1-2,5H2
InChIKeyFYFOULWVYLBODZ-UHFFFAOYSA-N
XLogP2.95
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.70
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(5-chlorothiophen-2-yl)butane-1,3-dione
CID 43439048
methyl 4-(5-chlorothiophen-2-yl)-2,4-dioxobutanoate
CID 4962746
1-(5-chlorothiophen-2-yl)-3-cyclohexylpropan-1-one
CID 43161016
1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-N-methylpiperidine-4-carboxamide
CID 62037332
[2-(5-chlorothiophen-2-yl)-2-oxoethyl]carbamic acid
CID 89478549
1-(5-chlorothiophen-2-yl)-2-cyclohexylsulfanylethanone
CID 60644172
1-(5-chlorothiophen-2-yl)-2-[cyclopropylmethyl(methyl)amino]ethanone
CID 60984356
2-[[2-(5-chlorothiophen-2-yl)-2-oxoethyl]amino]acetic acid
CID 82475711
5-chloro-N-[(3-chlorocyclopentyl)methyl]thiophene-2-carboxamide
CID 106126347
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 2510921
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(cyclopropanecarbonylamino)benzoate
CID 31653610
1-(5-chlorothiophen-2-yl)pentane-1,4-dione
CID 82127105

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-3-cyclopropylpropane-1,3-dione?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-3-cyclopropylpropane-1,3-dione (CID 63320072) is 1-(5-chlorothiophen-2-yl)-3-cyclopropylpropane-1,3-dione.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-3-cyclopropylpropane-1,3-dione?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-3-cyclopropylpropane-1,3-dione is O=C(CC(=O)C1CC1)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-3-cyclopropylpropane-1,3-dione?
The InChIKey is FYFOULWVYLBODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO2S/c11-10-4-3-9(14-10)8(13)5-7(12)6-1-2-6/h3-4,6H,1-2,5H2.
What are the key properties of 1-(5-chlorothiophen-2-yl)-3-cyclopropylpropane-1,3-dione?
1-(5-chlorothiophen-2-yl)-3-cyclopropylpropane-1,3-dione has a molecular weight of 228.70 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)-3-cyclopropylpropane-1,3-dione is sourced from PubChem (CID 63320072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).