4-(5-chlorothiophen-2-yl)-1-methoxybutan-2-one

C9H11ClO2S — CID 62320928

IUPAC4-(5-chlorothiophen-2-yl)-1-methoxybutan-2-one
SMILESCOCC(=O)CCc1ccc(Cl)s1
InChIInChI=1S/C9H11ClO2S/c1-12-6-7(11)2-3-8-4-5-9(10)13-8/h4-5H,2-3,6H2,1H3
InChIKeyIKGXHSWYCCQJNO-UHFFFAOYSA-N
MW218.70 g/mol
LogP2.55
Rot. Bonds5

About 4-(5-chlorothiophen-2-yl)-1-methoxybutan-2-one

4-(5-chlorothiophen-2-yl)-1-methoxybutan-2-one (PubChem CID 62320928) has the molecular formula C9H11ClO2S and a molecular weight of 218.70 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)-1-methoxybutan-2-one.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)-1-methoxybutan-2-one
PubChem CID62320928
Molecular FormulaC9H11ClO2S
Molecular Weight218.70 g/mol
Exact Mass218.02
IUPAC Name4-(5-chlorothiophen-2-yl)-1-methoxybutan-2-one
SMILESCOCC(=O)CCc1ccc(Cl)s1
InChIInChI=1S/C9H11ClO2S/c1-12-6-7(11)2-3-8-4-5-9(10)13-8/h4-5H,2-3,6H2,1H3
InChIKeyIKGXHSWYCCQJNO-UHFFFAOYSA-N
XLogP2.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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 4-(5-chlorothiophen-2-yl)-1-methoxybutan-2-one?
The IUPAC name of 4-(5-chlorothiophen-2-yl)-1-methoxybutan-2-one (CID 62320928) is 4-(5-chlorothiophen-2-yl)-1-methoxybutan-2-one.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)-1-methoxybutan-2-one?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)-1-methoxybutan-2-one is COCC(=O)CCc1ccc(Cl)s1.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)-1-methoxybutan-2-one?
The InChIKey is IKGXHSWYCCQJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO2S/c1-12-6-7(11)2-3-8-4-5-9(10)13-8/h4-5H,2-3,6H2,1H3.
What are the key properties of 4-(5-chlorothiophen-2-yl)-1-methoxybutan-2-one?
4-(5-chlorothiophen-2-yl)-1-methoxybutan-2-one has a molecular weight of 218.70 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophen-2-yl)-1-methoxybutan-2-one is sourced from PubChem (CID 62320928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).