3-methyl-9-oxabicyclo[3.3.1]nonane-3-thiol

C9H16OS — CID 166672021

IUPAC3-methyl-9-oxabicyclo[3.3.1]nonane-3-thiol
SMILESCC1(S)CC2CCCC(C1)O2
InChIInChI=1S/C9H16OS/c1-9(11)5-7-3-2-4-8(6-9)10-7/h7-8,11H,2-6H2,1H3
InChIKeyUEOIROJARPUIJV-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.41
Rot. Bonds

About 3-methyl-9-oxabicyclo[3.3.1]nonane-3-thiol

3-methyl-9-oxabicyclo[3.3.1]nonane-3-thiol (PubChem CID 166672021) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 3-methyl-9-oxabicyclo[3.3.1]nonane-3-thiol.

Molecular Properties

Compound Name3-methyl-9-oxabicyclo[3.3.1]nonane-3-thiol
PubChem CID166672021
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name3-methyl-9-oxabicyclo[3.3.1]nonane-3-thiol
SMILESCC1(S)CC2CCCC(C1)O2
InChIInChI=1S/C9H16OS/c1-9(11)5-7-3-2-4-8(6-9)10-7/h7-8,11H,2-6H2,1H3
InChIKeyUEOIROJARPUIJV-UHFFFAOYSA-N
XLogP2.41
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-9-oxabicyclo[3.3.1]nonane
CID 54377321
1-Ethyl-9-oxabicyclo[3.3.1]nonane
CID 89094230
3-Methyl-9-oxabicyclo[3.3.1]nonane
CID 130402179
3-Propan-2-yl-9-oxabicyclo[3.3.1]nonane
CID 155648011
Ethane;3-methyl-9-oxabicyclo[3.3.1]nonane
CID 156845616
2-(4-Methyloxan-2-yl)butane-2-thiol
CID 176550057

Frequently Asked Questions

What is the IUPAC name of 3-methyl-9-oxabicyclo[3.3.1]nonane-3-thiol?
The IUPAC name of 3-methyl-9-oxabicyclo[3.3.1]nonane-3-thiol (CID 166672021) is 3-methyl-9-oxabicyclo[3.3.1]nonane-3-thiol.
What is the SMILES notation for 3-methyl-9-oxabicyclo[3.3.1]nonane-3-thiol?
The canonical SMILES for 3-methyl-9-oxabicyclo[3.3.1]nonane-3-thiol is CC1(S)CC2CCCC(C1)O2.
What is the InChIKey of 3-methyl-9-oxabicyclo[3.3.1]nonane-3-thiol?
The InChIKey is UEOIROJARPUIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-9(11)5-7-3-2-4-8(6-9)10-7/h7-8,11H,2-6H2,1H3.
What are the key properties of 3-methyl-9-oxabicyclo[3.3.1]nonane-3-thiol?
3-methyl-9-oxabicyclo[3.3.1]nonane-3-thiol has a molecular weight of 172.29 g/mol, XLogP of 2.41, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-9-oxabicyclo[3.3.1]nonane-3-thiol is sourced from PubChem (CID 166672021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).