4-hydroxy-2-(methylsulfanylmethyl)cyclopent-2-en-1-one

C7H10O2S — CID 168967939

IUPAC4-hydroxy-2-(methylsulfanylmethyl)cyclopent-2-en-1-one
SMILESCSCC1=CC(O)CC1=O
InChIInChI=1S/C7H10O2S/c1-10-4-5-2-6(8)3-7(5)9/h2,6,8H,3-4H2,1H3
InChIKeyLRYQFDNOHFZCCF-UHFFFAOYSA-N
MW158.22 g/mol
LogP0.61
Rot. Bonds2

About 4-hydroxy-2-(methylsulfanylmethyl)cyclopent-2-en-1-one

4-hydroxy-2-(methylsulfanylmethyl)cyclopent-2-en-1-one (PubChem CID 168967939) has the molecular formula C7H10O2S and a molecular weight of 158.22 g/mol. Its IUPAC name is 4-hydroxy-2-(methylsulfanylmethyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-2-(methylsulfanylmethyl)cyclopent-2-en-1-one
PubChem CID168967939
Molecular FormulaC7H10O2S
Molecular Weight158.22 g/mol
Exact Mass158.04
IUPAC Name4-hydroxy-2-(methylsulfanylmethyl)cyclopent-2-en-1-one
SMILESCSCC1=CC(O)CC1=O
InChIInChI=1S/C7H10O2S/c1-10-4-5-2-6(8)3-7(5)9/h2,6,8H,3-4H2,1H3
InChIKeyLRYQFDNOHFZCCF-UHFFFAOYSA-N
XLogP0.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(methylsulfanylmethyl)cyclopent-2-en-1-one?
The IUPAC name of 4-hydroxy-2-(methylsulfanylmethyl)cyclopent-2-en-1-one (CID 168967939) is 4-hydroxy-2-(methylsulfanylmethyl)cyclopent-2-en-1-one.
What is the SMILES notation for 4-hydroxy-2-(methylsulfanylmethyl)cyclopent-2-en-1-one?
The canonical SMILES for 4-hydroxy-2-(methylsulfanylmethyl)cyclopent-2-en-1-one is CSCC1=CC(O)CC1=O.
What is the InChIKey of 4-hydroxy-2-(methylsulfanylmethyl)cyclopent-2-en-1-one?
The InChIKey is LRYQFDNOHFZCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2S/c1-10-4-5-2-6(8)3-7(5)9/h2,6,8H,3-4H2,1H3.
What are the key properties of 4-hydroxy-2-(methylsulfanylmethyl)cyclopent-2-en-1-one?
4-hydroxy-2-(methylsulfanylmethyl)cyclopent-2-en-1-one has a molecular weight of 158.22 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(methylsulfanylmethyl)cyclopent-2-en-1-one is sourced from PubChem (CID 168967939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).