1-(5-chlorothiophen-2-yl)-3-methoxybutan-2-one

C9H11ClO2S — CID 79616049

IUPAC1-(5-chlorothiophen-2-yl)-3-methoxybutan-2-one
SMILESCOC(C)C(=O)Cc1ccc(Cl)s1
InChIInChI=1S/C9H11ClO2S/c1-6(12-2)8(11)5-7-3-4-9(10)13-7/h3-4,6H,5H2,1-2H3
InChIKeyMOTOEKPIQITZIV-UHFFFAOYSA-N
MW218.70 g/mol
LogP2.55
Rot. Bonds4

About 1-(5-chlorothiophen-2-yl)-3-methoxybutan-2-one

1-(5-chlorothiophen-2-yl)-3-methoxybutan-2-one (PubChem CID 79616049) has the molecular formula C9H11ClO2S and a molecular weight of 218.70 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-3-methoxybutan-2-one.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-3-methoxybutan-2-one
PubChem CID79616049
Molecular FormulaC9H11ClO2S
Molecular Weight218.70 g/mol
Exact Mass218.02
IUPAC Name1-(5-chlorothiophen-2-yl)-3-methoxybutan-2-one
SMILESCOC(C)C(=O)Cc1ccc(Cl)s1
InChIInChI=1S/C9H11ClO2S/c1-6(12-2)8(11)5-7-3-4-9(10)13-7/h3-4,6H,5H2,1-2H3
InChIKeyMOTOEKPIQITZIV-UHFFFAOYSA-N
XLogP2.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.70
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-3-methoxybutan-2-one?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-3-methoxybutan-2-one (CID 79616049) is 1-(5-chlorothiophen-2-yl)-3-methoxybutan-2-one.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-3-methoxybutan-2-one?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-3-methoxybutan-2-one is COC(C)C(=O)Cc1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-3-methoxybutan-2-one?
The InChIKey is MOTOEKPIQITZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO2S/c1-6(12-2)8(11)5-7-3-4-9(10)13-7/h3-4,6H,5H2,1-2H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-3-methoxybutan-2-one?
1-(5-chlorothiophen-2-yl)-3-methoxybutan-2-one has a molecular weight of 218.70 g/mol, XLogP of 2.55, 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-methoxybutan-2-one is sourced from PubChem (CID 79616049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).