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

C8H9ClO2S — CID 62620820

IUPAC1-(5-chlorothiophen-2-yl)-3-methoxypropan-2-one
SMILESCOCC(=O)Cc1ccc(Cl)s1
InChIInChI=1S/C8H9ClO2S/c1-11-5-6(10)4-7-2-3-8(9)12-7/h2-3H,4-5H2,1H3
InChIKeyXDBCRWAYZLZLBH-UHFFFAOYSA-N
MW204.68 g/mol
LogP2.16
Rot. Bonds4

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

1-(5-chlorothiophen-2-yl)-3-methoxypropan-2-one (PubChem CID 62620820) has the molecular formula C8H9ClO2S and a molecular weight of 204.68 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-3-methoxypropan-2-one.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-3-methoxypropan-2-one
PubChem CID62620820
Molecular FormulaC8H9ClO2S
Molecular Weight204.68 g/mol
Exact Mass204.00
IUPAC Name1-(5-chlorothiophen-2-yl)-3-methoxypropan-2-one
SMILESCOCC(=O)Cc1ccc(Cl)s1
InChIInChI=1S/C8H9ClO2S/c1-11-5-6(10)4-7-2-3-8(9)12-7/h2-3H,4-5H2,1H3
InChIKeyXDBCRWAYZLZLBH-UHFFFAOYSA-N
XLogP2.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.68
LogP ≤ 52.16
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-methoxypropan-2-one?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-3-methoxypropan-2-one (CID 62620820) is 1-(5-chlorothiophen-2-yl)-3-methoxypropan-2-one.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-3-methoxypropan-2-one?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-3-methoxypropan-2-one is COCC(=O)Cc1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-3-methoxypropan-2-one?
The InChIKey is XDBCRWAYZLZLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO2S/c1-11-5-6(10)4-7-2-3-8(9)12-7/h2-3H,4-5H2,1H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-3-methoxypropan-2-one?
1-(5-chlorothiophen-2-yl)-3-methoxypropan-2-one has a molecular weight of 204.68 g/mol, XLogP of 2.16, 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-methoxypropan-2-one is sourced from PubChem (CID 62620820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).