5-[5-[3-[4,4-dimethyl-5-(3-oxo-1,2-oxazol-5-yl)pentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-1,2-oxazol-3-one

C23H38N2O4S2 — CID 20633496

IUPAC5-[5-[3-[4,4-dimethyl-5-(3-oxo-1,2-oxazol-5-yl)pentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-1,2-oxazol-3-one
SMILESCC(C)(CCCSCCCSCCCC(C)(C)Cc1cc(=O)[nH]o1)Cc1cc(=O)[nH]o1
InChIInChI=1S/C23H38N2O4S2/c1-22(2,16-18-14-20(26)24-28-18)8-5-10-30-12-7-13-31-11-6-9-23(3,4)17-19-15-21(27)25-29-19/h14-15H,5-13,16-17H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyQIKITSYNOSGWNW-UHFFFAOYSA-N
MW470.70 g/mol
LogP5.50
Rot. Bonds16

About 5-[5-[3-[4,4-dimethyl-5-(3-oxo-1,2-oxazol-5-yl)pentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-1,2-oxazol-3-one

5-[5-[3-[4,4-dimethyl-5-(3-oxo-1,2-oxazol-5-yl)pentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-1,2-oxazol-3-one (PubChem CID 20633496) has the molecular formula C23H38N2O4S2 and a molecular weight of 470.70 g/mol. Its IUPAC name is 5-[5-[3-[4,4-dimethyl-5-(3-oxo-1,2-oxazol-5-yl)pentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[5-[3-[4,4-dimethyl-5-(3-oxo-1,2-oxazol-5-yl)pentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-1,2-oxazol-3-one
PubChem CID20633496
Molecular FormulaC23H38N2O4S2
Molecular Weight470.70 g/mol
Exact Mass470.23
IUPAC Name5-[5-[3-[4,4-dimethyl-5-(3-oxo-1,2-oxazol-5-yl)pentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-1,2-oxazol-3-one
SMILESCC(C)(CCCSCCCSCCCC(C)(C)Cc1cc(=O)[nH]o1)Cc1cc(=O)[nH]o1
InChIInChI=1S/C23H38N2O4S2/c1-22(2,16-18-14-20(26)24-28-18)8-5-10-30-12-7-13-31-11-6-9-23(3,4)17-19-15-21(27)25-29-19/h14-15H,5-13,16-17H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyQIKITSYNOSGWNW-UHFFFAOYSA-N
XLogP5.50
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.70
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[6,10-dihydroxy-2,2,14,14-tetramethyl-15-(3-oxo-1,2-oxazol-5-yl)pentadecyl]-1,2-oxazol-3-one
CID 59659706
2,2,12,12-tetramethyl-1,13-bis(3-oxo-1,2-oxazol-5-yl)tridecane-5,9-dione
CID 23431432
5-[5,8-dihydroxy-2,2,11,11-tetramethyl-12-(3-oxo-1,2-oxazol-5-yl)dodecyl]-1,2-oxazol-3-one
CID 59659702
[(Z)-8-[3-[3,3-dimethyl-4-(3-oxo-1,2-oxazol-5-yl)butyl]sulfinylpropylsulfinyl]-2-imino-6,6-dimethyloct-3-en-4-yl]oxidanium
CID 142211945
5-pentyl-1,2-oxazol-3-one
CID 67147275
(3-oxo-1,2-oxazol-5-yl)methylazanium
CID 6971146
5-[(4-methylphenyl)sulfanylmethyl]-1,2-oxazol-3-one
CID 13279314
5-benzyl-1,2-oxazol-3-one
CID 13352927
4-hydroxy-5-[5-[3-[5-(4-hydroxy-6-oxo-2,3-dihydrothieno[3,2-c]pyridin-5-yl)-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-2,3-dihydrothieno[3,2-c]pyridin-6-one
CID 90757371
5-[[4-(hydroxymethyl)phenyl]methyl]-1,2-oxazol-3-one
CID 122647670
2-methyl-3-(3-oxo-1,2-oxazol-5-yl)propanoic acid
CID 83856641
4-hydroxy-5-[4-[3-[4-(4-hydroxy-6-oxo-2,3-dihydrothieno[3,2-c]pyridin-5-yl)-3,3-dimethylbutyl]sulfanylpropylsulfanyl]-2,2-dimethylbutyl]-2,3-dihydrothieno[3,2-c]pyridin-6-one
CID 91574356

Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-[4,4-dimethyl-5-(3-oxo-1,2-oxazol-5-yl)pentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-1,2-oxazol-3-one?
The IUPAC name of 5-[5-[3-[4,4-dimethyl-5-(3-oxo-1,2-oxazol-5-yl)pentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-1,2-oxazol-3-one (CID 20633496) is 5-[5-[3-[4,4-dimethyl-5-(3-oxo-1,2-oxazol-5-yl)pentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[5-[3-[4,4-dimethyl-5-(3-oxo-1,2-oxazol-5-yl)pentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[5-[3-[4,4-dimethyl-5-(3-oxo-1,2-oxazol-5-yl)pentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-1,2-oxazol-3-one is CC(C)(CCCSCCCSCCCC(C)(C)Cc1cc(=O)[nH]o1)Cc1cc(=O)[nH]o1.
What is the InChIKey of 5-[5-[3-[4,4-dimethyl-5-(3-oxo-1,2-oxazol-5-yl)pentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-1,2-oxazol-3-one?
The InChIKey is QIKITSYNOSGWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O4S2/c1-22(2,16-18-14-20(26)24-28-18)8-5-10-30-12-7-13-31-11-6-9-23(3,4)17-19-15-21(27)25-29-19/h14-15H,5-13,16-17H2,1-4H3,(H,24,26)(H,25,27).
What are the key properties of 5-[5-[3-[4,4-dimethyl-5-(3-oxo-1,2-oxazol-5-yl)pentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-1,2-oxazol-3-one?
5-[5-[3-[4,4-dimethyl-5-(3-oxo-1,2-oxazol-5-yl)pentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-1,2-oxazol-3-one has a molecular weight of 470.70 g/mol, XLogP of 5.50, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-[4,4-dimethyl-5-(3-oxo-1,2-oxazol-5-yl)pentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-1,2-oxazol-3-one is sourced from PubChem (CID 20633496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).