3-methylsulfanylcyclopent-2-en-1-one

C6H8OS — CID 104788102

IUPAC3-methylsulfanylcyclopent-2-en-1-one
SMILESCSC1=CC(=O)CC1
InChIInChI=1S/C6H8OS/c1-8-6-3-2-5(7)4-6/h4H,2-3H2,1H3
InChIKeyIBEVLIJKFKZKJP-UHFFFAOYSA-N
MW128.20 g/mol
LogP1.60
Rot. Bonds1

About 3-methylsulfanylcyclopent-2-en-1-one

3-methylsulfanylcyclopent-2-en-1-one (PubChem CID 104788102) has the molecular formula C6H8OS and a molecular weight of 128.20 g/mol. Its IUPAC name is 3-methylsulfanylcyclopent-2-en-1-one.

Molecular Properties

Compound Name3-methylsulfanylcyclopent-2-en-1-one
PubChem CID104788102
Molecular FormulaC6H8OS
Molecular Weight128.20 g/mol
Exact Mass128.03
IUPAC Name3-methylsulfanylcyclopent-2-en-1-one
SMILESCSC1=CC(=O)CC1
InChIInChI=1S/C6H8OS/c1-8-6-3-2-5(7)4-6/h4H,2-3H2,1H3
InChIKeyIBEVLIJKFKZKJP-UHFFFAOYSA-N
XLogP1.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.20
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylcyclopent-2-en-1-one?
The IUPAC name of 3-methylsulfanylcyclopent-2-en-1-one (CID 104788102) is 3-methylsulfanylcyclopent-2-en-1-one.
What is the SMILES notation for 3-methylsulfanylcyclopent-2-en-1-one?
The canonical SMILES for 3-methylsulfanylcyclopent-2-en-1-one is CSC1=CC(=O)CC1.
What is the InChIKey of 3-methylsulfanylcyclopent-2-en-1-one?
The InChIKey is IBEVLIJKFKZKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8OS/c1-8-6-3-2-5(7)4-6/h4H,2-3H2,1H3.
What are the key properties of 3-methylsulfanylcyclopent-2-en-1-one?
3-methylsulfanylcyclopent-2-en-1-one has a molecular weight of 128.20 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylcyclopent-2-en-1-one is sourced from PubChem (CID 104788102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).