(4R)-2-(hydroxymethyl)-3-methyl-4-methylsulfanylcyclopent-2-en-1-one

C8H12O2S — CID 146683518

IUPAC(4R)-2-(hydroxymethyl)-3-methyl-4-methylsulfanylcyclopent-2-en-1-one
SMILESCS[C@@H]1CC(=O)C(CO)=C1C
InChIInChI=1S/C8H12O2S/c1-5-6(4-9)7(10)3-8(5)11-2/h8-9H,3-4H2,1-2H3/t8-/m1/s1
InChIKeyFETWBPKDGPCAJV-MRVPVSSYSA-N
MW172.25 g/mol
LogP1.00
Rot. Bonds2

About (4R)-2-(hydroxymethyl)-3-methyl-4-methylsulfanylcyclopent-2-en-1-one

(4R)-2-(hydroxymethyl)-3-methyl-4-methylsulfanylcyclopent-2-en-1-one (PubChem CID 146683518) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is (4R)-2-(hydroxymethyl)-3-methyl-4-methylsulfanylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4R)-2-(hydroxymethyl)-3-methyl-4-methylsulfanylcyclopent-2-en-1-one
PubChem CID146683518
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name(4R)-2-(hydroxymethyl)-3-methyl-4-methylsulfanylcyclopent-2-en-1-one
SMILESCS[C@@H]1CC(=O)C(CO)=C1C
InChIInChI=1S/C8H12O2S/c1-5-6(4-9)7(10)3-8(5)11-2/h8-9H,3-4H2,1-2H3/t8-/m1/s1
InChIKeyFETWBPKDGPCAJV-MRVPVSSYSA-N
XLogP1.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-(hydroxymethyl)-3-methyl-4-methylsulfanylcyclopent-2-en-1-one?
The IUPAC name of (4R)-2-(hydroxymethyl)-3-methyl-4-methylsulfanylcyclopent-2-en-1-one (CID 146683518) is (4R)-2-(hydroxymethyl)-3-methyl-4-methylsulfanylcyclopent-2-en-1-one.
What is the SMILES notation for (4R)-2-(hydroxymethyl)-3-methyl-4-methylsulfanylcyclopent-2-en-1-one?
The canonical SMILES for (4R)-2-(hydroxymethyl)-3-methyl-4-methylsulfanylcyclopent-2-en-1-one is CS[C@@H]1CC(=O)C(CO)=C1C.
What is the InChIKey of (4R)-2-(hydroxymethyl)-3-methyl-4-methylsulfanylcyclopent-2-en-1-one?
The InChIKey is FETWBPKDGPCAJV-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H12O2S/c1-5-6(4-9)7(10)3-8(5)11-2/h8-9H,3-4H2,1-2H3/t8-/m1/s1.
What are the key properties of (4R)-2-(hydroxymethyl)-3-methyl-4-methylsulfanylcyclopent-2-en-1-one?
(4R)-2-(hydroxymethyl)-3-methyl-4-methylsulfanylcyclopent-2-en-1-one has a molecular weight of 172.25 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(hydroxymethyl)-3-methyl-4-methylsulfanylcyclopent-2-en-1-one is sourced from PubChem (CID 146683518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).