2,6-dipentyl-2,3-dihydrothiopyran-4-one

C15H26OS — CID 67053236

IUPAC2,6-dipentyl-2,3-dihydrothiopyran-4-one
SMILESCCCCCC1=CC(=O)CC(CCCCC)S1
InChIInChI=1S/C15H26OS/c1-3-5-7-9-14-11-13(16)12-15(17-14)10-8-6-4-2/h11,15H,3-10,12H2,1-2H3
InChIKeyDLUQVBFOMYIHRT-UHFFFAOYSA-N
MW254.44 g/mol
LogP5.11
Rot. Bonds8

About 2,6-dipentyl-2,3-dihydrothiopyran-4-one

2,6-dipentyl-2,3-dihydrothiopyran-4-one (PubChem CID 67053236) has the molecular formula C15H26OS and a molecular weight of 254.44 g/mol. Its IUPAC name is 2,6-dipentyl-2,3-dihydrothiopyran-4-one.

Molecular Properties

Compound Name2,6-dipentyl-2,3-dihydrothiopyran-4-one
PubChem CID67053236
Molecular FormulaC15H26OS
Molecular Weight254.44 g/mol
Exact Mass254.17
IUPAC Name2,6-dipentyl-2,3-dihydrothiopyran-4-one
SMILESCCCCCC1=CC(=O)CC(CCCCC)S1
InChIInChI=1S/C15H26OS/c1-3-5-7-9-14-11-13(16)12-15(17-14)10-8-6-4-2/h11,15H,3-10,12H2,1-2H3
InChIKeyDLUQVBFOMYIHRT-UHFFFAOYSA-N
XLogP5.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.44
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 86057082
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CID 134861677
(2S)-6-methyl-2-tridecyl-2,3-dihydropyran-4-one
CID 163108678
2,5-dipentylcyclohexa-2,5-diene-1,4-dione
CID 11149332
6-heptylthian-2-one
CID 6431114
2-pentadecylcyclopropan-1-one
CID 70874004
cis-(3R,4S)-3-hexyl-4-propylcyclopentan-1-one
CID 134987220
4-dodecyl-1-methylpyrrolidin-2-one
CID 175232910
4-undecylcyclopentane-1,2-dione
CID 54303237
5-(2-hydroxyethyl)-3-pentylcyclopent-2-en-1-one
CID 11521253
(8aS)-5-hexyl-2,3,8,8a-tetrahydro-1H-indolizin-7-one
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5-decylcyclohex-2-en-1-one
CID 139985452

Frequently Asked Questions

What is the IUPAC name of 2,6-dipentyl-2,3-dihydrothiopyran-4-one?
The IUPAC name of 2,6-dipentyl-2,3-dihydrothiopyran-4-one (CID 67053236) is 2,6-dipentyl-2,3-dihydrothiopyran-4-one.
What is the SMILES notation for 2,6-dipentyl-2,3-dihydrothiopyran-4-one?
The canonical SMILES for 2,6-dipentyl-2,3-dihydrothiopyran-4-one is CCCCCC1=CC(=O)CC(CCCCC)S1.
What is the InChIKey of 2,6-dipentyl-2,3-dihydrothiopyran-4-one?
The InChIKey is DLUQVBFOMYIHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26OS/c1-3-5-7-9-14-11-13(16)12-15(17-14)10-8-6-4-2/h11,15H,3-10,12H2,1-2H3.
What are the key properties of 2,6-dipentyl-2,3-dihydrothiopyran-4-one?
2,6-dipentyl-2,3-dihydrothiopyran-4-one has a molecular weight of 254.44 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dipentyl-2,3-dihydrothiopyran-4-one is sourced from PubChem (CID 67053236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).