2,4,4-trimethyl-5,7a-dihydro-4aH-cyclopenta[b]thiopyran

C11H16S — CID 12627385

IUPAC2,4,4-trimethyl-5,7a-dihydro-4aH-cyclopenta[b]thiopyran
SMILESCC1=CC(C)(C)C2CC=CC2S1
InChIInChI=1S/C11H16S/c1-8-7-11(2,3)9-5-4-6-10(9)12-8/h4,6-7,9-10H,5H2,1-3H3
InChIKeyXWYVYQRSJOXMMX-UHFFFAOYSA-N
MW180.32 g/mol
LogP3.61
Rot. Bonds

About 2,4,4-trimethyl-5,7a-dihydro-4aH-cyclopenta[b]thiopyran

2,4,4-trimethyl-5,7a-dihydro-4aH-cyclopenta[b]thiopyran (PubChem CID 12627385) has the molecular formula C11H16S and a molecular weight of 180.32 g/mol. Its IUPAC name is 2,4,4-trimethyl-5,7a-dihydro-4aH-cyclopenta[b]thiopyran.

Molecular Properties

Compound Name2,4,4-trimethyl-5,7a-dihydro-4aH-cyclopenta[b]thiopyran
PubChem CID12627385
Molecular FormulaC11H16S
Molecular Weight180.32 g/mol
Exact Mass180.10
IUPAC Name2,4,4-trimethyl-5,7a-dihydro-4aH-cyclopenta[b]thiopyran
SMILESCC1=CC(C)(C)C2CC=CC2S1
InChIInChI=1S/C11H16S/c1-8-7-11(2,3)9-5-4-6-10(9)12-8/h4,6-7,9-10H,5H2,1-3H3
InChIKeyXWYVYQRSJOXMMX-UHFFFAOYSA-N
XLogP3.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.32
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-5,7a-dihydro-4aH-cyclopenta[b]thiopyran?
The IUPAC name of 2,4,4-trimethyl-5,7a-dihydro-4aH-cyclopenta[b]thiopyran (CID 12627385) is 2,4,4-trimethyl-5,7a-dihydro-4aH-cyclopenta[b]thiopyran.
What is the SMILES notation for 2,4,4-trimethyl-5,7a-dihydro-4aH-cyclopenta[b]thiopyran?
The canonical SMILES for 2,4,4-trimethyl-5,7a-dihydro-4aH-cyclopenta[b]thiopyran is CC1=CC(C)(C)C2CC=CC2S1.
What is the InChIKey of 2,4,4-trimethyl-5,7a-dihydro-4aH-cyclopenta[b]thiopyran?
The InChIKey is XWYVYQRSJOXMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16S/c1-8-7-11(2,3)9-5-4-6-10(9)12-8/h4,6-7,9-10H,5H2,1-3H3.
What are the key properties of 2,4,4-trimethyl-5,7a-dihydro-4aH-cyclopenta[b]thiopyran?
2,4,4-trimethyl-5,7a-dihydro-4aH-cyclopenta[b]thiopyran has a molecular weight of 180.32 g/mol, XLogP of 3.61, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-5,7a-dihydro-4aH-cyclopenta[b]thiopyran is sourced from PubChem (CID 12627385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).