2-methoxy-4-sulfanylcyclopent-2-en-1-one

C6H8O2S — CID 18736371

IUPAC2-methoxy-4-sulfanylcyclopent-2-en-1-one
SMILESCOC1=CC(S)CC1=O
InChIInChI=1S/C6H8O2S/c1-8-6-3-4(9)2-5(6)7/h3-4,9H,2H2,1H3
InChIKeyHGADTGHPLLCLDC-UHFFFAOYSA-N
MW144.19 g/mol
LogP0.79
Rot. Bonds1

About 2-methoxy-4-sulfanylcyclopent-2-en-1-one

2-methoxy-4-sulfanylcyclopent-2-en-1-one (PubChem CID 18736371) has the molecular formula C6H8O2S and a molecular weight of 144.19 g/mol. Its IUPAC name is 2-methoxy-4-sulfanylcyclopent-2-en-1-one.

Molecular Properties

Compound Name2-methoxy-4-sulfanylcyclopent-2-en-1-one
PubChem CID18736371
Molecular FormulaC6H8O2S
Molecular Weight144.19 g/mol
Exact Mass144.02
IUPAC Name2-methoxy-4-sulfanylcyclopent-2-en-1-one
SMILESCOC1=CC(S)CC1=O
InChIInChI=1S/C6H8O2S/c1-8-6-3-4(9)2-5(6)7/h3-4,9H,2H2,1H3
InChIKeyHGADTGHPLLCLDC-UHFFFAOYSA-N
XLogP0.79
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.19
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethoxy-4-methylcyclohexa-2,5-dien-1-one
CID 142171284
3-methoxy-1,2,5-trimethylcyclohexa-1,3-diene
CID 19956540
4-hydroxy-3-methoxy-2-methylcyclopent-2-en-1-one
CID 4083064
4-methoxycyclopent-4-ene-1,3-dione
CID 12695576
2,4-dimethyl-6-sulfanylcyclohept-2-en-1-one
CID 170072121
4-iodo-2-methyl-6-[[(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)amino]methylidene]cyclohex-2-en-1-one
CID 163710033
6-methoxycyclohex-5-ene-1,2,4-trione
CID 123691379
(7R,8R)-3-methoxy-7,8-dimethylbicyclo[4.2.0]oct-3-ene-2,5-dione
CID 5314441
6-methoxy-8-methyl-4-(methylamino)-3,4-dihydro-1H-quinolin-2-one
CID 84623530
(4aR,8aS)-6,7-dimethoxy-4a,8a-dihydro-1H-quinazoline-2,4-dione
CID 822290
(1S,4S)-6-methoxy-5,8,8-trimethylbicyclo[2.2.2]oct-5-en-2-one
CID 98164965
2-ethyl-6-methoxy-4-methylcyclohexa-2,5-dien-1-one
CID 142171277

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-sulfanylcyclopent-2-en-1-one?
The IUPAC name of 2-methoxy-4-sulfanylcyclopent-2-en-1-one (CID 18736371) is 2-methoxy-4-sulfanylcyclopent-2-en-1-one.
What is the SMILES notation for 2-methoxy-4-sulfanylcyclopent-2-en-1-one?
The canonical SMILES for 2-methoxy-4-sulfanylcyclopent-2-en-1-one is COC1=CC(S)CC1=O.
What is the InChIKey of 2-methoxy-4-sulfanylcyclopent-2-en-1-one?
The InChIKey is HGADTGHPLLCLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2S/c1-8-6-3-4(9)2-5(6)7/h3-4,9H,2H2,1H3.
What are the key properties of 2-methoxy-4-sulfanylcyclopent-2-en-1-one?
2-methoxy-4-sulfanylcyclopent-2-en-1-one has a molecular weight of 144.19 g/mol, XLogP of 0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-sulfanylcyclopent-2-en-1-one is sourced from PubChem (CID 18736371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).