3-(methoxymethylidene)-8-thiabicyclo[3.2.1]octane

C9H14OS — CID 171951611

IUPAC3-(methoxymethylidene)-8-thiabicyclo[3.2.1]octane
SMILESCOC=C1CC2CCC(C1)S2
InChIInChI=1S/C9H14OS/c1-10-6-7-4-8-2-3-9(5-7)11-8/h6,8-9H,2-5H2,1H3
InChIKeyYUIKAPQTHLIVBI-UHFFFAOYSA-N
MW170.28 g/mol
LogP2.57
Rot. Bonds1

About 3-(methoxymethylidene)-8-thiabicyclo[3.2.1]octane

3-(methoxymethylidene)-8-thiabicyclo[3.2.1]octane (PubChem CID 171951611) has the molecular formula C9H14OS and a molecular weight of 170.28 g/mol. Its IUPAC name is 3-(methoxymethylidene)-8-thiabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(methoxymethylidene)-8-thiabicyclo[3.2.1]octane
PubChem CID171951611
Molecular FormulaC9H14OS
Molecular Weight170.28 g/mol
Exact Mass170.08
IUPAC Name3-(methoxymethylidene)-8-thiabicyclo[3.2.1]octane
SMILESCOC=C1CC2CCC(C1)S2
InChIInChI=1S/C9H14OS/c1-10-6-7-4-8-2-3-9(5-7)11-8/h6,8-9H,2-5H2,1H3
InChIKeyYUIKAPQTHLIVBI-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-(methoxymethylidene)bicyclo[3.2.1]octane
CID 154370383
4-(methoxymethylidene)cyclohexan-1-ol
CID 118366639
methoxymethylidenecyclopentane
CID 12584841
(7Z)-7-(methoxymethylidene)-2,3,4,5,5a,6,8,8a-octahydrocyclopenta[b]thiepine
CID 89317703
3-(methoxymethylidene)-8-oxabicyclo[3.2.1]oct-6-ene
CID 18173092
2-(8-thiabicyclo[3.2.1]octan-3-ylidene)acetic acid
CID 171951528
7-(methoxymethylidene)-3-[4-(methoxymethylidene)cyclohexyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene
CID 77387590
4-(methoxymethylidene)piperidine
CID 19859122
(1R,5S)-8-thiabicyclo[3.2.1]octan-3-one
CID 10877220
ethyl (3Z)-3-(methoxymethylidene)cyclohexane-1-carboxylate
CID 130360758
(7Z)-7-(methoxymethylidene)-3-propyl-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene
CID 67956187
(6E,7aS)-6-(methoxymethylidene)-2,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
CID 118989946

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethylidene)-8-thiabicyclo[3.2.1]octane?
The IUPAC name of 3-(methoxymethylidene)-8-thiabicyclo[3.2.1]octane (CID 171951611) is 3-(methoxymethylidene)-8-thiabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(methoxymethylidene)-8-thiabicyclo[3.2.1]octane?
The canonical SMILES for 3-(methoxymethylidene)-8-thiabicyclo[3.2.1]octane is COC=C1CC2CCC(C1)S2.
What is the InChIKey of 3-(methoxymethylidene)-8-thiabicyclo[3.2.1]octane?
The InChIKey is YUIKAPQTHLIVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS/c1-10-6-7-4-8-2-3-9(5-7)11-8/h6,8-9H,2-5H2,1H3.
What are the key properties of 3-(methoxymethylidene)-8-thiabicyclo[3.2.1]octane?
3-(methoxymethylidene)-8-thiabicyclo[3.2.1]octane has a molecular weight of 170.28 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethylidene)-8-thiabicyclo[3.2.1]octane is sourced from PubChem (CID 171951611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).