3-[(5-ethylthiophen-2-yl)methyl]-2-methylcyclopentan-1-one

C13H18OS — CID 64906761

IUPAC3-[(5-ethylthiophen-2-yl)methyl]-2-methylcyclopentan-1-one
SMILESCCc1ccc(CC2CCC(=O)C2C)s1
InChIInChI=1S/C13H18OS/c1-3-11-5-6-12(15-11)8-10-4-7-13(14)9(10)2/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyNPGAZRYHQPFHNL-UHFFFAOYSA-N
MW222.35 g/mol
LogP3.47
Rot. Bonds3

About 3-[(5-ethylthiophen-2-yl)methyl]-2-methylcyclopentan-1-one

3-[(5-ethylthiophen-2-yl)methyl]-2-methylcyclopentan-1-one (PubChem CID 64906761) has the molecular formula C13H18OS and a molecular weight of 222.35 g/mol. Its IUPAC name is 3-[(5-ethylthiophen-2-yl)methyl]-2-methylcyclopentan-1-one.

Molecular Properties

Compound Name3-[(5-ethylthiophen-2-yl)methyl]-2-methylcyclopentan-1-one
PubChem CID64906761
Molecular FormulaC13H18OS
Molecular Weight222.35 g/mol
Exact Mass222.11
IUPAC Name3-[(5-ethylthiophen-2-yl)methyl]-2-methylcyclopentan-1-one
SMILESCCc1ccc(CC2CCC(=O)C2C)s1
InChIInChI=1S/C13H18OS/c1-3-11-5-6-12(15-11)8-10-4-7-13(14)9(10)2/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyNPGAZRYHQPFHNL-UHFFFAOYSA-N
XLogP3.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethylthiophen-2-yl)methyl]-2-methylcyclopentan-1-one?
The IUPAC name of 3-[(5-ethylthiophen-2-yl)methyl]-2-methylcyclopentan-1-one (CID 64906761) is 3-[(5-ethylthiophen-2-yl)methyl]-2-methylcyclopentan-1-one.
What is the SMILES notation for 3-[(5-ethylthiophen-2-yl)methyl]-2-methylcyclopentan-1-one?
The canonical SMILES for 3-[(5-ethylthiophen-2-yl)methyl]-2-methylcyclopentan-1-one is CCc1ccc(CC2CCC(=O)C2C)s1.
What is the InChIKey of 3-[(5-ethylthiophen-2-yl)methyl]-2-methylcyclopentan-1-one?
The InChIKey is NPGAZRYHQPFHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18OS/c1-3-11-5-6-12(15-11)8-10-4-7-13(14)9(10)2/h5-6,9-10H,3-4,7-8H2,1-2H3.
What are the key properties of 3-[(5-ethylthiophen-2-yl)methyl]-2-methylcyclopentan-1-one?
3-[(5-ethylthiophen-2-yl)methyl]-2-methylcyclopentan-1-one has a molecular weight of 222.35 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethylthiophen-2-yl)methyl]-2-methylcyclopentan-1-one is sourced from PubChem (CID 64906761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).