2,3-dimethyl-5-(methylsulfanylmethyl)cyclopent-2-en-1-one

C9H14OS — CID 23260367

IUPAC2,3-dimethyl-5-(methylsulfanylmethyl)cyclopent-2-en-1-one
SMILESCSCC1CC(C)=C(C)C1=O
InChIInChI=1S/C9H14OS/c1-6-4-8(5-11-3)9(10)7(6)2/h8H,4-5H2,1-3H3
InChIKeyFZBZFCDCRSWTET-UHFFFAOYSA-N
MW170.28 g/mol
LogP2.27
Rot. Bonds2

About 2,3-dimethyl-5-(methylsulfanylmethyl)cyclopent-2-en-1-one

2,3-dimethyl-5-(methylsulfanylmethyl)cyclopent-2-en-1-one (PubChem CID 23260367) has the molecular formula C9H14OS and a molecular weight of 170.28 g/mol. Its IUPAC name is 2,3-dimethyl-5-(methylsulfanylmethyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name2,3-dimethyl-5-(methylsulfanylmethyl)cyclopent-2-en-1-one
PubChem CID23260367
Molecular FormulaC9H14OS
Molecular Weight170.28 g/mol
Exact Mass170.08
IUPAC Name2,3-dimethyl-5-(methylsulfanylmethyl)cyclopent-2-en-1-one
SMILESCSCC1CC(C)=C(C)C1=O
InChIInChI=1S/C9H14OS/c1-6-4-8(5-11-3)9(10)7(6)2/h8H,4-5H2,1-3H3
InChIKeyFZBZFCDCRSWTET-UHFFFAOYSA-N
XLogP2.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-(methylsulfanylmethyl)cyclopent-2-en-1-one?
The IUPAC name of 2,3-dimethyl-5-(methylsulfanylmethyl)cyclopent-2-en-1-one (CID 23260367) is 2,3-dimethyl-5-(methylsulfanylmethyl)cyclopent-2-en-1-one.
What is the SMILES notation for 2,3-dimethyl-5-(methylsulfanylmethyl)cyclopent-2-en-1-one?
The canonical SMILES for 2,3-dimethyl-5-(methylsulfanylmethyl)cyclopent-2-en-1-one is CSCC1CC(C)=C(C)C1=O.
What is the InChIKey of 2,3-dimethyl-5-(methylsulfanylmethyl)cyclopent-2-en-1-one?
The InChIKey is FZBZFCDCRSWTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS/c1-6-4-8(5-11-3)9(10)7(6)2/h8H,4-5H2,1-3H3.
What are the key properties of 2,3-dimethyl-5-(methylsulfanylmethyl)cyclopent-2-en-1-one?
2,3-dimethyl-5-(methylsulfanylmethyl)cyclopent-2-en-1-one has a molecular weight of 170.28 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-(methylsulfanylmethyl)cyclopent-2-en-1-one is sourced from PubChem (CID 23260367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).