3-oxa-7-thiatetracyclo[3.3.1.02,4.06,8]nonane

C7H8OS — CID 45120374

IUPAC3-oxa-7-thiatetracyclo[3.3.1.02,4.06,8]nonane
SMILESC1C2C3OC3C1C1SC21
InChIInChI=1S/C7H8OS/c1-2-4-5(8-4)3(1)7-6(2)9-7/h2-7H,1H2
InChIKeyBZBNWQNUOSSUQS-UHFFFAOYSA-N
MW140.21 g/mol
LogP0.89
Rot. Bonds

About 3-oxa-7-thiatetracyclo[3.3.1.02,4.06,8]nonane

3-oxa-7-thiatetracyclo[3.3.1.02,4.06,8]nonane (PubChem CID 45120374) has the molecular formula C7H8OS and a molecular weight of 140.21 g/mol. Its IUPAC name is 3-oxa-7-thiatetracyclo[3.3.1.02,4.06,8]nonane.

Molecular Properties

Compound Name3-oxa-7-thiatetracyclo[3.3.1.02,4.06,8]nonane
PubChem CID45120374
Molecular FormulaC7H8OS
Molecular Weight140.21 g/mol
Exact Mass140.03
IUPAC Name3-oxa-7-thiatetracyclo[3.3.1.02,4.06,8]nonane
SMILESC1C2C3OC3C1C1SC21
InChIInChI=1S/C7H8OS/c1-2-4-5(8-4)3(1)7-6(2)9-7/h2-7H,1H2
InChIKeyBZBNWQNUOSSUQS-UHFFFAOYSA-N
XLogP0.89
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.21
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxa-7-thiatetracyclo[3.3.1.02,4.06,8]nonane?
The IUPAC name of 3-oxa-7-thiatetracyclo[3.3.1.02,4.06,8]nonane (CID 45120374) is 3-oxa-7-thiatetracyclo[3.3.1.02,4.06,8]nonane.
What is the SMILES notation for 3-oxa-7-thiatetracyclo[3.3.1.02,4.06,8]nonane?
The canonical SMILES for 3-oxa-7-thiatetracyclo[3.3.1.02,4.06,8]nonane is C1C2C3OC3C1C1SC21.
What is the InChIKey of 3-oxa-7-thiatetracyclo[3.3.1.02,4.06,8]nonane?
The InChIKey is BZBNWQNUOSSUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8OS/c1-2-4-5(8-4)3(1)7-6(2)9-7/h2-7H,1H2.
What are the key properties of 3-oxa-7-thiatetracyclo[3.3.1.02,4.06,8]nonane?
3-oxa-7-thiatetracyclo[3.3.1.02,4.06,8]nonane has a molecular weight of 140.21 g/mol, XLogP of 0.89, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxa-7-thiatetracyclo[3.3.1.02,4.06,8]nonane is sourced from PubChem (CID 45120374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).