1,4,5,6,7,8,9,10-octahydrocycloocta[d]oxathiine 3-oxide

C10H16O2S — CID 101180943

IUPAC1,4,5,6,7,8,9,10-octahydrocycloocta[d]oxathiine 3-oxide
SMILESO=S1CC2=C(CCCCCC2)CO1
InChIInChI=1S/C10H16O2S/c11-13-8-10-6-4-2-1-3-5-9(10)7-12-13/h1-8H2
InChIKeyYMERZBNZBDRQEI-UHFFFAOYSA-N
MW200.30 g/mol
LogP2.33
Rot. Bonds

About 1,4,5,6,7,8,9,10-octahydrocycloocta[d]oxathiine 3-oxide

1,4,5,6,7,8,9,10-octahydrocycloocta[d]oxathiine 3-oxide (PubChem CID 101180943) has the molecular formula C10H16O2S and a molecular weight of 200.30 g/mol. Its IUPAC name is 1,4,5,6,7,8,9,10-octahydrocycloocta[d]oxathiine 3-oxide.

Molecular Properties

Compound Name1,4,5,6,7,8,9,10-octahydrocycloocta[d]oxathiine 3-oxide
PubChem CID101180943
Molecular FormulaC10H16O2S
Molecular Weight200.30 g/mol
Exact Mass200.09
IUPAC Name1,4,5,6,7,8,9,10-octahydrocycloocta[d]oxathiine 3-oxide
SMILESO=S1CC2=C(CCCCCC2)CO1
InChIInChI=1S/C10H16O2S/c11-13-8-10-6-4-2-1-3-5-9(10)7-12-13/h1-8H2
InChIKeyYMERZBNZBDRQEI-UHFFFAOYSA-N
XLogP2.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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cyclononane;cyclononanone;methane;oxolane
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Frequently Asked Questions

What is the IUPAC name of 1,4,5,6,7,8,9,10-octahydrocycloocta[d]oxathiine 3-oxide?
The IUPAC name of 1,4,5,6,7,8,9,10-octahydrocycloocta[d]oxathiine 3-oxide (CID 101180943) is 1,4,5,6,7,8,9,10-octahydrocycloocta[d]oxathiine 3-oxide.
What is the SMILES notation for 1,4,5,6,7,8,9,10-octahydrocycloocta[d]oxathiine 3-oxide?
The canonical SMILES for 1,4,5,6,7,8,9,10-octahydrocycloocta[d]oxathiine 3-oxide is O=S1CC2=C(CCCCCC2)CO1.
What is the InChIKey of 1,4,5,6,7,8,9,10-octahydrocycloocta[d]oxathiine 3-oxide?
The InChIKey is YMERZBNZBDRQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2S/c11-13-8-10-6-4-2-1-3-5-9(10)7-12-13/h1-8H2.
What are the key properties of 1,4,5,6,7,8,9,10-octahydrocycloocta[d]oxathiine 3-oxide?
1,4,5,6,7,8,9,10-octahydrocycloocta[d]oxathiine 3-oxide has a molecular weight of 200.30 g/mol, XLogP of 2.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,6,7,8,9,10-octahydrocycloocta[d]oxathiine 3-oxide is sourced from PubChem (CID 101180943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).