5,6-didehydro-7,8,9,10-tetrahydro-2H-cycloocta[b]thiopyran

C11H12S — CID 90375458

IUPAC5,6-didehydro-7,8,9,10-tetrahydro-2H-cycloocta[b]thiopyran
SMILESC1#CC2=C(CCCC1)SCC=C2
InChIInChI=1S/C11H12S/c1-2-4-8-11-10(6-3-1)7-5-9-12-11/h5,7H,1-2,4,8-9H2
InChIKeyUQLJNPDOIOLWSQ-UHFFFAOYSA-N
MW176.28 g/mol
LogP3.12
Rot. Bonds

About 5,6-didehydro-7,8,9,10-tetrahydro-2H-cycloocta[b]thiopyran

5,6-didehydro-7,8,9,10-tetrahydro-2H-cycloocta[b]thiopyran (PubChem CID 90375458) has the molecular formula C11H12S and a molecular weight of 176.28 g/mol. Its IUPAC name is 5,6-didehydro-7,8,9,10-tetrahydro-2H-cycloocta[b]thiopyran.

Molecular Properties

Compound Name5,6-didehydro-7,8,9,10-tetrahydro-2H-cycloocta[b]thiopyran
PubChem CID90375458
Molecular FormulaC11H12S
Molecular Weight176.28 g/mol
Exact Mass176.07
IUPAC Name5,6-didehydro-7,8,9,10-tetrahydro-2H-cycloocta[b]thiopyran
SMILESC1#CC2=C(CCCC1)SCC=C2
InChIInChI=1S/C11H12S/c1-2-4-8-11-10(6-3-1)7-5-9-12-11/h5,7H,1-2,4,8-9H2
InChIKeyUQLJNPDOIOLWSQ-UHFFFAOYSA-N
XLogP3.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-didehydro-7,8,9,10-tetrahydro-2H-cycloocta[b]thiopyran?
The IUPAC name of 5,6-didehydro-7,8,9,10-tetrahydro-2H-cycloocta[b]thiopyran (CID 90375458) is 5,6-didehydro-7,8,9,10-tetrahydro-2H-cycloocta[b]thiopyran.
What is the SMILES notation for 5,6-didehydro-7,8,9,10-tetrahydro-2H-cycloocta[b]thiopyran?
The canonical SMILES for 5,6-didehydro-7,8,9,10-tetrahydro-2H-cycloocta[b]thiopyran is C1#CC2=C(CCCC1)SCC=C2.
What is the InChIKey of 5,6-didehydro-7,8,9,10-tetrahydro-2H-cycloocta[b]thiopyran?
The InChIKey is UQLJNPDOIOLWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12S/c1-2-4-8-11-10(6-3-1)7-5-9-12-11/h5,7H,1-2,4,8-9H2.
What are the key properties of 5,6-didehydro-7,8,9,10-tetrahydro-2H-cycloocta[b]thiopyran?
5,6-didehydro-7,8,9,10-tetrahydro-2H-cycloocta[b]thiopyran has a molecular weight of 176.28 g/mol, XLogP of 3.12, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-didehydro-7,8,9,10-tetrahydro-2H-cycloocta[b]thiopyran is sourced from PubChem (CID 90375458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).