(7Z)-7-(methoxymethylidene)-2,3,4,5,5a,6,8,8a-octahydrocyclopenta[b]thiepine

C11H18OS — CID 89317703

IUPAC(7Z)-7-(methoxymethylidene)-2,3,4,5,5a,6,8,8a-octahydrocyclopenta[b]thiepine
SMILESCO/C=C1/CC2CCCCSC2C1
InChIInChI=1S/C11H18OS/c1-12-8-9-6-10-4-2-3-5-13-11(10)7-9/h8,10-11H,2-7H2,1H3/b9-8-
InChIKeyXXJDDPPCYFKMID-HJWRWDBZSA-N
MW198.33 g/mol
LogP3.21
Rot. Bonds1

About (7Z)-7-(methoxymethylidene)-2,3,4,5,5a,6,8,8a-octahydrocyclopenta[b]thiepine

(7Z)-7-(methoxymethylidene)-2,3,4,5,5a,6,8,8a-octahydrocyclopenta[b]thiepine (PubChem CID 89317703) has the molecular formula C11H18OS and a molecular weight of 198.33 g/mol. Its IUPAC name is (7Z)-7-(methoxymethylidene)-2,3,4,5,5a,6,8,8a-octahydrocyclopenta[b]thiepine.

Molecular Properties

Compound Name(7Z)-7-(methoxymethylidene)-2,3,4,5,5a,6,8,8a-octahydrocyclopenta[b]thiepine
PubChem CID89317703
Molecular FormulaC11H18OS
Molecular Weight198.33 g/mol
Exact Mass198.11
IUPAC Name(7Z)-7-(methoxymethylidene)-2,3,4,5,5a,6,8,8a-octahydrocyclopenta[b]thiepine
SMILESCO/C=C1/CC2CCCCSC2C1
InChIInChI=1S/C11H18OS/c1-12-8-9-6-10-4-2-3-5-13-11(10)7-9/h8,10-11H,2-7H2,1H3/b9-8-
InChIKeyXXJDDPPCYFKMID-HJWRWDBZSA-N
XLogP3.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 53.21
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 (7Z)-7-(methoxymethylidene)-2,3,4,5,5a,6,8,8a-octahydrocyclopenta[b]thiepine?
The IUPAC name of (7Z)-7-(methoxymethylidene)-2,3,4,5,5a,6,8,8a-octahydrocyclopenta[b]thiepine (CID 89317703) is (7Z)-7-(methoxymethylidene)-2,3,4,5,5a,6,8,8a-octahydrocyclopenta[b]thiepine.
What is the SMILES notation for (7Z)-7-(methoxymethylidene)-2,3,4,5,5a,6,8,8a-octahydrocyclopenta[b]thiepine?
The canonical SMILES for (7Z)-7-(methoxymethylidene)-2,3,4,5,5a,6,8,8a-octahydrocyclopenta[b]thiepine is CO/C=C1/CC2CCCCSC2C1.
What is the InChIKey of (7Z)-7-(methoxymethylidene)-2,3,4,5,5a,6,8,8a-octahydrocyclopenta[b]thiepine?
The InChIKey is XXJDDPPCYFKMID-HJWRWDBZSA-N. The full InChI is InChI=1S/C11H18OS/c1-12-8-9-6-10-4-2-3-5-13-11(10)7-9/h8,10-11H,2-7H2,1H3/b9-8-.
What are the key properties of (7Z)-7-(methoxymethylidene)-2,3,4,5,5a,6,8,8a-octahydrocyclopenta[b]thiepine?
(7Z)-7-(methoxymethylidene)-2,3,4,5,5a,6,8,8a-octahydrocyclopenta[b]thiepine has a molecular weight of 198.33 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-7-(methoxymethylidene)-2,3,4,5,5a,6,8,8a-octahydrocyclopenta[b]thiepine is sourced from PubChem (CID 89317703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).