5-benzyl-5-ethyl-4-(6-phenylhexoxy)oxathiole 2,2-dioxide

C24H30O4S — CID 25257207

IUPAC5-benzyl-5-ethyl-4-(6-phenylhexoxy)oxathiole 2,2-dioxide
SMILESCCC1(Cc2ccccc2)OS(=O)(=O)C=C1OCCCCCCc1ccccc1
InChIInChI=1S/C24H30O4S/c1-2-24(19-22-16-10-6-11-17-22)23(20-29(25,26)28-24)27-18-12-4-3-7-13-21-14-8-5-9-15-21/h5-6,8-11,14-17,20H,2-4,7,12-13,18-19H2,1H3
InChIKeyAIRKZSFXPNZQKQ-UHFFFAOYSA-N
MW414.57 g/mol
LogP5.40
Rot. Bonds11

About 5-benzyl-5-ethyl-4-(6-phenylhexoxy)oxathiole 2,2-dioxide

5-benzyl-5-ethyl-4-(6-phenylhexoxy)oxathiole 2,2-dioxide (PubChem CID 25257207) has the molecular formula C24H30O4S and a molecular weight of 414.57 g/mol. Its IUPAC name is 5-benzyl-5-ethyl-4-(6-phenylhexoxy)oxathiole 2,2-dioxide.

Molecular Properties

Compound Name5-benzyl-5-ethyl-4-(6-phenylhexoxy)oxathiole 2,2-dioxide
PubChem CID25257207
Molecular FormulaC24H30O4S
Molecular Weight414.57 g/mol
Exact Mass414.19
IUPAC Name5-benzyl-5-ethyl-4-(6-phenylhexoxy)oxathiole 2,2-dioxide
SMILESCCC1(Cc2ccccc2)OS(=O)(=O)C=C1OCCCCCCc1ccccc1
InChIInChI=1S/C24H30O4S/c1-2-24(19-22-16-10-6-11-17-22)23(20-29(25,26)28-24)27-18-12-4-3-7-13-21-14-8-5-9-15-21/h5-6,8-11,14-17,20H,2-4,7,12-13,18-19H2,1H3
InChIKeyAIRKZSFXPNZQKQ-UHFFFAOYSA-N
XLogP5.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.57
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

6-ethoxyhexylbenzene
CID 54300935
7-methoxyheptylbenzene
CID 54276867
heptyl 7-phenylheptyl carbonate
CID 67251382
ethyl 6-phenylhexyl carbonate
CID 67250774
8-(8-phenyloctoxy)octylbenzene
CID 56628536
5-pentoxypentylbenzene
CID 19046566
10-butoxydecylbenzene
CID 151496754
14-propoxytetradecylbenzene
CID 126562833
4-octadecoxybutylbenzene
CID 70977182
6-propoxyhexylbenzene
CID 54255597
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
4-heptoxybutylbenzene;methane
CID 158099440

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-5-ethyl-4-(6-phenylhexoxy)oxathiole 2,2-dioxide?
The IUPAC name of 5-benzyl-5-ethyl-4-(6-phenylhexoxy)oxathiole 2,2-dioxide (CID 25257207) is 5-benzyl-5-ethyl-4-(6-phenylhexoxy)oxathiole 2,2-dioxide.
What is the SMILES notation for 5-benzyl-5-ethyl-4-(6-phenylhexoxy)oxathiole 2,2-dioxide?
The canonical SMILES for 5-benzyl-5-ethyl-4-(6-phenylhexoxy)oxathiole 2,2-dioxide is CCC1(Cc2ccccc2)OS(=O)(=O)C=C1OCCCCCCc1ccccc1.
What is the InChIKey of 5-benzyl-5-ethyl-4-(6-phenylhexoxy)oxathiole 2,2-dioxide?
The InChIKey is AIRKZSFXPNZQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4S/c1-2-24(19-22-16-10-6-11-17-22)23(20-29(25,26)28-24)27-18-12-4-3-7-13-21-14-8-5-9-15-21/h5-6,8-11,14-17,20H,2-4,7,12-13,18-19H2,1H3.
What are the key properties of 5-benzyl-5-ethyl-4-(6-phenylhexoxy)oxathiole 2,2-dioxide?
5-benzyl-5-ethyl-4-(6-phenylhexoxy)oxathiole 2,2-dioxide has a molecular weight of 414.57 g/mol, XLogP of 5.40, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-5-ethyl-4-(6-phenylhexoxy)oxathiole 2,2-dioxide is sourced from PubChem (CID 25257207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).