1-(2,5-dichlorothiophen-3-yl)-2,2-dimethylpropan-1-one

C9H10Cl2OS — CID 43344720

IUPAC1-(2,5-dichlorothiophen-3-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C9H10Cl2OS/c1-9(2,3)7(12)5-4-6(10)13-8(5)11/h4H,1-3H3
InChIKeyWLCVZUFDUNNMSG-UHFFFAOYSA-N
MW237.15 g/mol
LogP4.28
Rot. Bonds1

About 1-(2,5-dichlorothiophen-3-yl)-2,2-dimethylpropan-1-one

1-(2,5-dichlorothiophen-3-yl)-2,2-dimethylpropan-1-one (PubChem CID 43344720) has the molecular formula C9H10Cl2OS and a molecular weight of 237.15 g/mol. Its IUPAC name is 1-(2,5-dichlorothiophen-3-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(2,5-dichlorothiophen-3-yl)-2,2-dimethylpropan-1-one
PubChem CID43344720
Molecular FormulaC9H10Cl2OS
Molecular Weight237.15 g/mol
Exact Mass235.98
IUPAC Name1-(2,5-dichlorothiophen-3-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C9H10Cl2OS/c1-9(2,3)7(12)5-4-6(10)13-8(5)11/h4H,1-3H3
InChIKeyWLCVZUFDUNNMSG-UHFFFAOYSA-N
XLogP4.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.15
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorothiophen-3-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(2,5-dichlorothiophen-3-yl)-2,2-dimethylpropan-1-one (CID 43344720) is 1-(2,5-dichlorothiophen-3-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(2,5-dichlorothiophen-3-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(2,5-dichlorothiophen-3-yl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1cc(Cl)sc1Cl.
What is the InChIKey of 1-(2,5-dichlorothiophen-3-yl)-2,2-dimethylpropan-1-one?
The InChIKey is WLCVZUFDUNNMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2OS/c1-9(2,3)7(12)5-4-6(10)13-8(5)11/h4H,1-3H3.
What are the key properties of 1-(2,5-dichlorothiophen-3-yl)-2,2-dimethylpropan-1-one?
1-(2,5-dichlorothiophen-3-yl)-2,2-dimethylpropan-1-one has a molecular weight of 237.15 g/mol, XLogP of 4.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorothiophen-3-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 43344720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).