1-(5-chlorothiophen-2-yl)-3-methoxy-3-methylbutan-2-one

C10H13ClO2S — CID 79197157

IUPAC1-(5-chlorothiophen-2-yl)-3-methoxy-3-methylbutan-2-one
SMILESCOC(C)(C)C(=O)Cc1ccc(Cl)s1
InChIInChI=1S/C10H13ClO2S/c1-10(2,13-3)8(12)6-7-4-5-9(11)14-7/h4-5H,6H2,1-3H3
InChIKeyLOUSJAZXMVDGIT-UHFFFAOYSA-N
MW232.73 g/mol
LogP2.94
Rot. Bonds4

About 1-(5-chlorothiophen-2-yl)-3-methoxy-3-methylbutan-2-one

1-(5-chlorothiophen-2-yl)-3-methoxy-3-methylbutan-2-one (PubChem CID 79197157) has the molecular formula C10H13ClO2S and a molecular weight of 232.73 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-3-methoxy-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-3-methoxy-3-methylbutan-2-one
PubChem CID79197157
Molecular FormulaC10H13ClO2S
Molecular Weight232.73 g/mol
Exact Mass232.03
IUPAC Name1-(5-chlorothiophen-2-yl)-3-methoxy-3-methylbutan-2-one
SMILESCOC(C)(C)C(=O)Cc1ccc(Cl)s1
InChIInChI=1S/C10H13ClO2S/c1-10(2,13-3)8(12)6-7-4-5-9(11)14-7/h4-5H,6H2,1-3H3
InChIKeyLOUSJAZXMVDGIT-UHFFFAOYSA-N
XLogP2.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.73
LogP ≤ 52.94
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-methoxy-3-methylbutan-2-one?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-3-methoxy-3-methylbutan-2-one (CID 79197157) is 1-(5-chlorothiophen-2-yl)-3-methoxy-3-methylbutan-2-one.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-3-methoxy-3-methylbutan-2-one?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-3-methoxy-3-methylbutan-2-one is COC(C)(C)C(=O)Cc1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-3-methoxy-3-methylbutan-2-one?
The InChIKey is LOUSJAZXMVDGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO2S/c1-10(2,13-3)8(12)6-7-4-5-9(11)14-7/h4-5H,6H2,1-3H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-3-methoxy-3-methylbutan-2-one?
1-(5-chlorothiophen-2-yl)-3-methoxy-3-methylbutan-2-one has a molecular weight of 232.73 g/mol, XLogP of 2.94, 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-methoxy-3-methylbutan-2-one is sourced from PubChem (CID 79197157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).