3-(methoxymethylidene)-9-thiabicyclo[3.3.1]nonane

C10H16OS — CID 86718440

IUPAC3-(methoxymethylidene)-9-thiabicyclo[3.3.1]nonane
SMILESCOC=C1CC2CCCC(C1)S2
InChIInChI=1S/C10H16OS/c1-11-7-8-5-9-3-2-4-10(6-8)12-9/h7,9-10H,2-6H2,1H3
InChIKeyQQQRWTJXLPIHDV-UHFFFAOYSA-N
MW184.30 g/mol
LogP2.96
Rot. Bonds1

About 3-(methoxymethylidene)-9-thiabicyclo[3.3.1]nonane

3-(methoxymethylidene)-9-thiabicyclo[3.3.1]nonane (PubChem CID 86718440) has the molecular formula C10H16OS and a molecular weight of 184.30 g/mol. Its IUPAC name is 3-(methoxymethylidene)-9-thiabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-(methoxymethylidene)-9-thiabicyclo[3.3.1]nonane
PubChem CID86718440
Molecular FormulaC10H16OS
Molecular Weight184.30 g/mol
Exact Mass184.09
IUPAC Name3-(methoxymethylidene)-9-thiabicyclo[3.3.1]nonane
SMILESCOC=C1CC2CCCC(C1)S2
InChIInChI=1S/C10H16OS/c1-11-7-8-5-9-3-2-4-10(6-8)12-9/h7,9-10H,2-6H2,1H3
InChIKeyQQQRWTJXLPIHDV-UHFFFAOYSA-N
XLogP2.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.30
LogP ≤ 52.96
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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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethylidene)-9-thiabicyclo[3.3.1]nonane?
The IUPAC name of 3-(methoxymethylidene)-9-thiabicyclo[3.3.1]nonane (CID 86718440) is 3-(methoxymethylidene)-9-thiabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-(methoxymethylidene)-9-thiabicyclo[3.3.1]nonane?
The canonical SMILES for 3-(methoxymethylidene)-9-thiabicyclo[3.3.1]nonane is COC=C1CC2CCCC(C1)S2.
What is the InChIKey of 3-(methoxymethylidene)-9-thiabicyclo[3.3.1]nonane?
The InChIKey is QQQRWTJXLPIHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16OS/c1-11-7-8-5-9-3-2-4-10(6-8)12-9/h7,9-10H,2-6H2,1H3.
What are the key properties of 3-(methoxymethylidene)-9-thiabicyclo[3.3.1]nonane?
3-(methoxymethylidene)-9-thiabicyclo[3.3.1]nonane has a molecular weight of 184.30 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethylidene)-9-thiabicyclo[3.3.1]nonane is sourced from PubChem (CID 86718440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).