3-methoxy-9-thiabicyclo[3.3.1]nonane

C9H16OS — CID 147481831

IUPAC3-methoxy-9-thiabicyclo[3.3.1]nonane
SMILESCOC1CC2CCCC(C1)S2
InChIInChI=1S/C9H16OS/c1-10-7-5-8-3-2-4-9(6-7)11-8/h7-9H,2-6H2,1H3
InChIKeyFDUMULNICYILBH-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.45
Rot. Bonds1

About 3-methoxy-9-thiabicyclo[3.3.1]nonane

3-methoxy-9-thiabicyclo[3.3.1]nonane (PubChem CID 147481831) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 3-methoxy-9-thiabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-methoxy-9-thiabicyclo[3.3.1]nonane
PubChem CID147481831
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name3-methoxy-9-thiabicyclo[3.3.1]nonane
SMILESCOC1CC2CCCC(C1)S2
InChIInChI=1S/C9H16OS/c1-10-7-5-8-3-2-4-9(6-7)11-8/h7-9H,2-6H2,1H3
InChIKeyFDUMULNICYILBH-UHFFFAOYSA-N
XLogP2.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 22214084
trans-(1S,3S)-3-methoxycyclohexane-1-thiol
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cis-(1S,3R)-3-methoxycyclohexan-1-amine
CID 51381085
4-methoxy-2-methylpiperidine
CID 23546928
methoxycyclopentane;dihydrate
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methoxycyclooctane
CID 551195
azane;methoxycyclopentane
CID 70270429
(3-methoxycyclohexyl) methanesulfonate
CID 104819681
1-chloro-3-methoxycyclobutane
CID 66345507
1-(chloromethoxy)-3-methoxycyclohexane
CID 79529091

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-9-thiabicyclo[3.3.1]nonane?
The IUPAC name of 3-methoxy-9-thiabicyclo[3.3.1]nonane (CID 147481831) is 3-methoxy-9-thiabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-methoxy-9-thiabicyclo[3.3.1]nonane?
The canonical SMILES for 3-methoxy-9-thiabicyclo[3.3.1]nonane is COC1CC2CCCC(C1)S2.
What is the InChIKey of 3-methoxy-9-thiabicyclo[3.3.1]nonane?
The InChIKey is FDUMULNICYILBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-10-7-5-8-3-2-4-9(6-7)11-8/h7-9H,2-6H2,1H3.
What are the key properties of 3-methoxy-9-thiabicyclo[3.3.1]nonane?
3-methoxy-9-thiabicyclo[3.3.1]nonane has a molecular weight of 172.29 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-9-thiabicyclo[3.3.1]nonane is sourced from PubChem (CID 147481831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).