3-(2,4-dimethylphenyl)sulfanylcyclopent-2-en-1-one

C13H14OS — CID 104788065

IUPAC3-(2,4-dimethylphenyl)sulfanylcyclopent-2-en-1-one
SMILESCc1ccc(SC2=CC(=O)CC2)c(C)c1
InChIInChI=1S/C13H14OS/c1-9-3-6-13(10(2)7-9)15-12-5-4-11(14)8-12/h3,6-8H,4-5H2,1-2H3
InChIKeyNLCBPBWCLMOJAX-UHFFFAOYSA-N
MW218.32 g/mol
LogP3.64
Rot. Bonds2

About 3-(2,4-dimethylphenyl)sulfanylcyclopent-2-en-1-one

3-(2,4-dimethylphenyl)sulfanylcyclopent-2-en-1-one (PubChem CID 104788065) has the molecular formula C13H14OS and a molecular weight of 218.32 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)sulfanylcyclopent-2-en-1-one.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)sulfanylcyclopent-2-en-1-one
PubChem CID104788065
Molecular FormulaC13H14OS
Molecular Weight218.32 g/mol
Exact Mass218.08
IUPAC Name3-(2,4-dimethylphenyl)sulfanylcyclopent-2-en-1-one
SMILESCc1ccc(SC2=CC(=O)CC2)c(C)c1
InChIInChI=1S/C13H14OS/c1-9-3-6-13(10(2)7-9)15-12-5-4-11(14)8-12/h3,6-8H,4-5H2,1-2H3
InChIKeyNLCBPBWCLMOJAX-UHFFFAOYSA-N
XLogP3.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)sulfanylcyclopent-2-en-1-one?
The IUPAC name of 3-(2,4-dimethylphenyl)sulfanylcyclopent-2-en-1-one (CID 104788065) is 3-(2,4-dimethylphenyl)sulfanylcyclopent-2-en-1-one.
What is the SMILES notation for 3-(2,4-dimethylphenyl)sulfanylcyclopent-2-en-1-one?
The canonical SMILES for 3-(2,4-dimethylphenyl)sulfanylcyclopent-2-en-1-one is Cc1ccc(SC2=CC(=O)CC2)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)sulfanylcyclopent-2-en-1-one?
The InChIKey is NLCBPBWCLMOJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14OS/c1-9-3-6-13(10(2)7-9)15-12-5-4-11(14)8-12/h3,6-8H,4-5H2,1-2H3.
What are the key properties of 3-(2,4-dimethylphenyl)sulfanylcyclopent-2-en-1-one?
3-(2,4-dimethylphenyl)sulfanylcyclopent-2-en-1-one has a molecular weight of 218.32 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)sulfanylcyclopent-2-en-1-one is sourced from PubChem (CID 104788065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).