3-butan-2-yl-1,1-dioxo-4-pent-3-en-2-yl-2H-thiopyran-5-one

C14H22O3S — CID 123647388

IUPAC3-butan-2-yl-1,1-dioxo-4-pent-3-en-2-yl-2H-thiopyran-5-one
SMILESCC=CC(C)C1=C(C(C)CC)CS(=O)(=O)CC1=O
InChIInChI=1S/C14H22O3S/c1-5-7-11(4)14-12(10(3)6-2)8-18(16,17)9-13(14)15/h5,7,10-11H,6,8-9H2,1-4H3
InChIKeyWROMDHPXVZXBOL-UHFFFAOYSA-N
MW270.39 g/mol
LogP2.54
Rot. Bonds4

About 3-butan-2-yl-1,1-dioxo-4-pent-3-en-2-yl-2H-thiopyran-5-one

3-butan-2-yl-1,1-dioxo-4-pent-3-en-2-yl-2H-thiopyran-5-one (PubChem CID 123647388) has the molecular formula C14H22O3S and a molecular weight of 270.39 g/mol. Its IUPAC name is 3-butan-2-yl-1,1-dioxo-4-pent-3-en-2-yl-2H-thiopyran-5-one.

Molecular Properties

Compound Name3-butan-2-yl-1,1-dioxo-4-pent-3-en-2-yl-2H-thiopyran-5-one
PubChem CID123647388
Molecular FormulaC14H22O3S
Molecular Weight270.39 g/mol
Exact Mass270.13
IUPAC Name3-butan-2-yl-1,1-dioxo-4-pent-3-en-2-yl-2H-thiopyran-5-one
SMILESCC=CC(C)C1=C(C(C)CC)CS(=O)(=O)CC1=O
InChIInChI=1S/C14H22O3S/c1-5-7-11(4)14-12(10(3)6-2)8-18(16,17)9-13(14)15/h5,7,10-11H,6,8-9H2,1-4H3
InChIKeyWROMDHPXVZXBOL-UHFFFAOYSA-N
XLogP2.54
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.39
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Ethylsulfinyl-5,5-dimethylcyclohex-2-en-1-one
CID 12634409
4-(3-Methylsulfonyl-2-oxopropyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one
CID 177853754
(E,6R)-6-[(2S)-1,1-dioxo-2,5-dihydrothiophen-2-yl]hept-2-en-4-one
CID 46946913
6-(1,1-Dioxo-2,5-dihydrothiophen-2-yl)hept-2-en-4-one
CID 75246528
5-Methylsulfonyl-6-propan-2-ylcyclohex-2-en-1-one
CID 118141063
4-Ethyl-1,1-dioxo-5-pent-2-en-3-ylthiophen-3-one
CID 123520612
(6R)-6-[(2S)-1,1-dioxo-2,5-dihydrothiophen-2-yl]hept-2-en-4-one
CID 123980871
4,5-Bis(ethenyl)-2-(2-prop-1-en-2-ylsulfonylethyl)cyclopent-4-ene-1,3-dione
CID 144539938
5,5-Dimethyl-6-(2-methylprop-1-enyl)-1,1-dioxothian-3-one
CID 154093300
5-Methyl-6-(2-methylprop-1-enyl)-1,1-dioxothian-3-one
CID 154109824
2-Methyl-3-(3-methyl-4-methylsulfonylcyclohexa-1,5-dien-1-yl)cyclopropan-1-one
CID 170204242
2,6,6-Trimethyl-4-methylsulfonylcyclohex-3-en-1-one
CID 175736371

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1,1-dioxo-4-pent-3-en-2-yl-2H-thiopyran-5-one?
The IUPAC name of 3-butan-2-yl-1,1-dioxo-4-pent-3-en-2-yl-2H-thiopyran-5-one (CID 123647388) is 3-butan-2-yl-1,1-dioxo-4-pent-3-en-2-yl-2H-thiopyran-5-one.
What is the SMILES notation for 3-butan-2-yl-1,1-dioxo-4-pent-3-en-2-yl-2H-thiopyran-5-one?
The canonical SMILES for 3-butan-2-yl-1,1-dioxo-4-pent-3-en-2-yl-2H-thiopyran-5-one is CC=CC(C)C1=C(C(C)CC)CS(=O)(=O)CC1=O.
What is the InChIKey of 3-butan-2-yl-1,1-dioxo-4-pent-3-en-2-yl-2H-thiopyran-5-one?
The InChIKey is WROMDHPXVZXBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3S/c1-5-7-11(4)14-12(10(3)6-2)8-18(16,17)9-13(14)15/h5,7,10-11H,6,8-9H2,1-4H3.
What are the key properties of 3-butan-2-yl-1,1-dioxo-4-pent-3-en-2-yl-2H-thiopyran-5-one?
3-butan-2-yl-1,1-dioxo-4-pent-3-en-2-yl-2H-thiopyran-5-one has a molecular weight of 270.39 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1,1-dioxo-4-pent-3-en-2-yl-2H-thiopyran-5-one is sourced from PubChem (CID 123647388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).