2-[2-[2-[[(6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methoxy]ethoxy]ethoxy]ethyl thiohypofluorite

C16H27FO5S — CID 145335622

IUPAC2-[2-[2-[[(6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methoxy]ethoxy]ethoxy]ethyl thiohypofluorite
SMILESFSCCOCCOCCOCC1OC2CC/C=C\CCC2O1
InChIInChI=1S/C16H27FO5S/c17-23-12-11-19-8-7-18-9-10-20-13-16-21-14-5-3-1-2-4-6-15(14)22-16/h1-2,14-16H,3-13H2/b2-1-
InChIKeyIHHWBXREJVPWDK-UPHRSURJSA-N
MW350.45 g/mol
LogP2.89
Rot. Bonds11

About 2-[2-[2-[[(6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methoxy]ethoxy]ethoxy]ethyl thiohypofluorite

2-[2-[2-[[(6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methoxy]ethoxy]ethoxy]ethyl thiohypofluorite (PubChem CID 145335622) has the molecular formula C16H27FO5S and a molecular weight of 350.45 g/mol. Its IUPAC name is 2-[2-[2-[[(6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methoxy]ethoxy]ethoxy]ethyl thiohypofluorite.

Molecular Properties

Compound Name2-[2-[2-[[(6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methoxy]ethoxy]ethoxy]ethyl thiohypofluorite
PubChem CID145335622
Molecular FormulaC16H27FO5S
Molecular Weight350.45 g/mol
Exact Mass350.16
IUPAC Name2-[2-[2-[[(6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methoxy]ethoxy]ethoxy]ethyl thiohypofluorite
SMILESFSCCOCCOCCOCC1OC2CC/C=C\CCC2O1
InChIInChI=1S/C16H27FO5S/c17-23-12-11-19-8-7-18-9-10-20-13-16-21-14-5-3-1-2-4-6-15(14)22-16/h1-2,14-16H,3-13H2/b2-1-
InChIKeyIHHWBXREJVPWDK-UPHRSURJSA-N
XLogP2.89
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[[(6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methoxy]ethoxy]ethoxy]ethyl thiohypofluorite with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[(6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methoxy]ethoxy]ethoxy]ethyl thiohypofluorite?
The IUPAC name of 2-[2-[2-[[(6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methoxy]ethoxy]ethoxy]ethyl thiohypofluorite (CID 145335622) is 2-[2-[2-[[(6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methoxy]ethoxy]ethoxy]ethyl thiohypofluorite.
What is the SMILES notation for 2-[2-[2-[[(6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methoxy]ethoxy]ethoxy]ethyl thiohypofluorite?
The canonical SMILES for 2-[2-[2-[[(6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methoxy]ethoxy]ethoxy]ethyl thiohypofluorite is FSCCOCCOCCOCC1OC2CC/C=C\CCC2O1.
What is the InChIKey of 2-[2-[2-[[(6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methoxy]ethoxy]ethoxy]ethyl thiohypofluorite?
The InChIKey is IHHWBXREJVPWDK-UPHRSURJSA-N. The full InChI is InChI=1S/C16H27FO5S/c17-23-12-11-19-8-7-18-9-10-20-13-16-21-14-5-3-1-2-4-6-15(14)22-16/h1-2,14-16H,3-13H2/b2-1-.
What are the key properties of 2-[2-[2-[[(6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methoxy]ethoxy]ethoxy]ethyl thiohypofluorite?
2-[2-[2-[[(6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methoxy]ethoxy]ethoxy]ethyl thiohypofluorite has a molecular weight of 350.45 g/mol, XLogP of 2.89, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[(6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methoxy]ethoxy]ethoxy]ethyl thiohypofluorite is sourced from PubChem (CID 145335622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).