6-methoxy-9-thiabicyclo[3.3.1]non-2-ene

C9H14OS — CID 566352

IUPAC6-methoxy-9-thiabicyclo[3.3.1]non-2-ene
SMILESCOC1CCC2C=CCC1S2
InChIInChI=1S/C9H14OS/c1-10-8-6-5-7-3-2-4-9(8)11-7/h2-3,7-9H,4-6H2,1H3
InChIKeyPBKGUTSEWMQSRC-UHFFFAOYSA-N
MW170.28 g/mol
LogP2.23
Rot. Bonds1

About 6-methoxy-9-thiabicyclo[3.3.1]non-2-ene

6-methoxy-9-thiabicyclo[3.3.1]non-2-ene (PubChem CID 566352) has the molecular formula C9H14OS and a molecular weight of 170.28 g/mol. Its IUPAC name is 6-methoxy-9-thiabicyclo[3.3.1]non-2-ene.

Molecular Properties

Compound Name6-methoxy-9-thiabicyclo[3.3.1]non-2-ene
PubChem CID566352
Molecular FormulaC9H14OS
Molecular Weight170.28 g/mol
Exact Mass170.08
IUPAC Name6-methoxy-9-thiabicyclo[3.3.1]non-2-ene
SMILESCOC1CCC2C=CCC1S2
InChIInChI=1S/C9H14OS/c1-10-8-6-5-7-3-2-4-9(8)11-7/h2-3,7-9H,4-6H2,1H3
InChIKeyPBKGUTSEWMQSRC-UHFFFAOYSA-N
XLogP2.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 52.23
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

9-Thiabicyclo[3.3.1]non-6-en-2-ol
CID 296638
9-Thiabicyclo[3.3.1]non-2-ene, 6-methoxy-9,9-dioxide
CID 556740
6-Ethoxy-9-thia-bicyclo[3.3.1]non-2-ene
CID 559168
9-Thiabicyclo[3.3.1]non-7-en-2-ol
CID 567384
9-Thiabicyclo[3.3.1]non-6-en-2-yl acetate
CID 13598697
2-(4-Non-2-enylsulfanylbutyl)oxane
CID 70456003
(1R,2S,5R)-9-thiabicyclo[3.3.1]non-6-en-2-ol
CID 1201024
(1R,2R,5R)-9-thiabicyclo[3.3.1]non-6-en-2-ol
CID 92212795
(1S,2S,5R)-9-thiabicyclo[3.3.1]non-6-en-2-ol
CID 98523810
(1S,2R,5R)-9-thiabicyclo[3.3.1]non-6-en-2-ol
CID 98523812

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-9-thiabicyclo[3.3.1]non-2-ene?
The IUPAC name of 6-methoxy-9-thiabicyclo[3.3.1]non-2-ene (CID 566352) is 6-methoxy-9-thiabicyclo[3.3.1]non-2-ene.
What is the SMILES notation for 6-methoxy-9-thiabicyclo[3.3.1]non-2-ene?
The canonical SMILES for 6-methoxy-9-thiabicyclo[3.3.1]non-2-ene is COC1CCC2C=CCC1S2.
What is the InChIKey of 6-methoxy-9-thiabicyclo[3.3.1]non-2-ene?
The InChIKey is PBKGUTSEWMQSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS/c1-10-8-6-5-7-3-2-4-9(8)11-7/h2-3,7-9H,4-6H2,1H3.
What are the key properties of 6-methoxy-9-thiabicyclo[3.3.1]non-2-ene?
6-methoxy-9-thiabicyclo[3.3.1]non-2-ene has a molecular weight of 170.28 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-9-thiabicyclo[3.3.1]non-2-ene is sourced from PubChem (CID 566352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).