3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]thiepine-7-carbaldehyde

C10H16OS — CID 89317789

IUPAC3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]thiepine-7-carbaldehyde
SMILESO=CC1CC2CCCCSC2C1
InChIInChI=1S/C10H16OS/c11-7-8-5-9-3-1-2-4-12-10(9)6-8/h7-10H,1-6H2
InChIKeyWNJFQRVRIDMJCY-UHFFFAOYSA-N
MW184.30 g/mol
LogP2.50
Rot. Bonds1

About 3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]thiepine-7-carbaldehyde

3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]thiepine-7-carbaldehyde (PubChem CID 89317789) has the molecular formula C10H16OS and a molecular weight of 184.30 g/mol. Its IUPAC name is 3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]thiepine-7-carbaldehyde.

Molecular Properties

Compound Name3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]thiepine-7-carbaldehyde
PubChem CID89317789
Molecular FormulaC10H16OS
Molecular Weight184.30 g/mol
Exact Mass184.09
IUPAC Name3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]thiepine-7-carbaldehyde
SMILESO=CC1CC2CCCCSC2C1
InChIInChI=1S/C10H16OS/c11-7-8-5-9-3-1-2-4-12-10(9)6-8/h7-10H,1-6H2
InChIKeyWNJFQRVRIDMJCY-UHFFFAOYSA-N
XLogP2.50
TPSA17.07 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 ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]thiepine-7-carbaldehyde?
The IUPAC name of 3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]thiepine-7-carbaldehyde (CID 89317789) is 3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]thiepine-7-carbaldehyde.
What is the SMILES notation for 3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]thiepine-7-carbaldehyde?
The canonical SMILES for 3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]thiepine-7-carbaldehyde is O=CC1CC2CCCCSC2C1.
What is the InChIKey of 3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]thiepine-7-carbaldehyde?
The InChIKey is WNJFQRVRIDMJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16OS/c11-7-8-5-9-3-1-2-4-12-10(9)6-8/h7-10H,1-6H2.
What are the key properties of 3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]thiepine-7-carbaldehyde?
3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]thiepine-7-carbaldehyde has a molecular weight of 184.30 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]thiepine-7-carbaldehyde is sourced from PubChem (CID 89317789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).