4,4-di(henicosyl)-5-sulfanylideneoxolan-2-one

C46H88O2S — CID 139774515

IUPAC4,4-di(henicosyl)-5-sulfanylideneoxolan-2-one
SMILESCCCCCCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCCCCCC)CC(=O)OC1=S
InChIInChI=1S/C46H88O2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(43-44(47)48-45(46)49)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-43H2,1-2H3
InChIKeyBCWUCKWAFXMETD-UHFFFAOYSA-N
MW705.27 g/mol
LogP16.89
Rot. Bonds40

About 4,4-di(henicosyl)-5-sulfanylideneoxolan-2-one

4,4-di(henicosyl)-5-sulfanylideneoxolan-2-one (PubChem CID 139774515) has the molecular formula C46H88O2S and a molecular weight of 705.27 g/mol. Its IUPAC name is 4,4-di(henicosyl)-5-sulfanylideneoxolan-2-one.

Molecular Properties

Compound Name4,4-di(henicosyl)-5-sulfanylideneoxolan-2-one
PubChem CID139774515
Molecular FormulaC46H88O2S
Molecular Weight705.27 g/mol
Exact Mass704.65
IUPAC Name4,4-di(henicosyl)-5-sulfanylideneoxolan-2-one
SMILESCCCCCCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCCCCCC)CC(=O)OC1=S
InChIInChI=1S/C46H88O2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(43-44(47)48-45(46)49)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-43H2,1-2H3
InChIKeyBCWUCKWAFXMETD-UHFFFAOYSA-N
XLogP16.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds40
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.27
LogP ≤ 516.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-3-undecyloxolane-2,5-dione
CID 139886966
3-decyl-3-(4,4,4-trimethoxybutyl)oxolane-2,5-dione
CID 158086597
3-hexadecyl-3-hydroxy-1,6-dioxecane-2,5,7,10-tetrone
CID 139778449
4,4-di(nonyl)oxolan-2-one
CID 139783002
5,5-dioctylcyclohex-2-ene-1,4-dione
CID 70495824
5,5-diheptyl-4,4-dimethyloxolan-2-one
CID 10781290
4-methyl-4-pentyl-3H-chromen-2-one
CID 13229905
3-methyl-3-propyloxolane-2,5-dione
CID 43134896
5-prop-2-enyl-2-sulfanylidene-5-tetradecyl-1,3-diazinane-4,6-dione
CID 3032767
(3R)-3-methyl-3-pentadecyloxiran-2-one
CID 140973350
3,3-bis(dodec-1-enyl)oxolane-2,5-dione
CID 142724191
(2,6-dioxooxan-4-yl) trihexyl silicate
CID 54385951

Frequently Asked Questions

What is the IUPAC name of 4,4-di(henicosyl)-5-sulfanylideneoxolan-2-one?
The IUPAC name of 4,4-di(henicosyl)-5-sulfanylideneoxolan-2-one (CID 139774515) is 4,4-di(henicosyl)-5-sulfanylideneoxolan-2-one.
What is the SMILES notation for 4,4-di(henicosyl)-5-sulfanylideneoxolan-2-one?
The canonical SMILES for 4,4-di(henicosyl)-5-sulfanylideneoxolan-2-one is CCCCCCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCCCCCC)CC(=O)OC1=S.
What is the InChIKey of 4,4-di(henicosyl)-5-sulfanylideneoxolan-2-one?
The InChIKey is BCWUCKWAFXMETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H88O2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(43-44(47)48-45(46)49)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-43H2,1-2H3.
What are the key properties of 4,4-di(henicosyl)-5-sulfanylideneoxolan-2-one?
4,4-di(henicosyl)-5-sulfanylideneoxolan-2-one has a molecular weight of 705.27 g/mol, XLogP of 16.89, 40 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-di(henicosyl)-5-sulfanylideneoxolan-2-one is sourced from PubChem (CID 139774515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).