5-chloro-3-[(5-ethylthiophen-2-yl)methyl]pentan-2-one

C12H17ClOS — CID 103344261

IUPAC5-chloro-3-[(5-ethylthiophen-2-yl)methyl]pentan-2-one
SMILESCCc1ccc(CC(CCCl)C(C)=O)s1
InChIInChI=1S/C12H17ClOS/c1-3-11-4-5-12(15-11)8-10(6-7-13)9(2)14/h4-5,10H,3,6-8H2,1-2H3
InChIKeyGAYZAUYCJXGLTN-UHFFFAOYSA-N
MW244.79 g/mol
LogP3.69
Rot. Bonds6

About 5-chloro-3-[(5-ethylthiophen-2-yl)methyl]pentan-2-one

5-chloro-3-[(5-ethylthiophen-2-yl)methyl]pentan-2-one (PubChem CID 103344261) has the molecular formula C12H17ClOS and a molecular weight of 244.79 g/mol. Its IUPAC name is 5-chloro-3-[(5-ethylthiophen-2-yl)methyl]pentan-2-one.

Molecular Properties

Compound Name5-chloro-3-[(5-ethylthiophen-2-yl)methyl]pentan-2-one
PubChem CID103344261
Molecular FormulaC12H17ClOS
Molecular Weight244.79 g/mol
Exact Mass244.07
IUPAC Name5-chloro-3-[(5-ethylthiophen-2-yl)methyl]pentan-2-one
SMILESCCc1ccc(CC(CCCl)C(C)=O)s1
InChIInChI=1S/C12H17ClOS/c1-3-11-4-5-12(15-11)8-10(6-7-13)9(2)14/h4-5,10H,3,6-8H2,1-2H3
InChIKeyGAYZAUYCJXGLTN-UHFFFAOYSA-N
XLogP3.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.79
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(5-ethylthiophen-2-yl)methyl]pentan-2-one?
The IUPAC name of 5-chloro-3-[(5-ethylthiophen-2-yl)methyl]pentan-2-one (CID 103344261) is 5-chloro-3-[(5-ethylthiophen-2-yl)methyl]pentan-2-one.
What is the SMILES notation for 5-chloro-3-[(5-ethylthiophen-2-yl)methyl]pentan-2-one?
The canonical SMILES for 5-chloro-3-[(5-ethylthiophen-2-yl)methyl]pentan-2-one is CCc1ccc(CC(CCCl)C(C)=O)s1.
What is the InChIKey of 5-chloro-3-[(5-ethylthiophen-2-yl)methyl]pentan-2-one?
The InChIKey is GAYZAUYCJXGLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClOS/c1-3-11-4-5-12(15-11)8-10(6-7-13)9(2)14/h4-5,10H,3,6-8H2,1-2H3.
What are the key properties of 5-chloro-3-[(5-ethylthiophen-2-yl)methyl]pentan-2-one?
5-chloro-3-[(5-ethylthiophen-2-yl)methyl]pentan-2-one has a molecular weight of 244.79 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(5-ethylthiophen-2-yl)methyl]pentan-2-one is sourced from PubChem (CID 103344261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).