9-methylidene-3a,9a-dihydro-1H-cyclopenta[b]thiochromene

C13H12S — CID 146568608

IUPAC9-methylidene-3a,9a-dihydro-1H-cyclopenta[b]thiochromene
SMILESC=C1c2ccccc2SC2C=CCC12
InChIInChI=1S/C13H12S/c1-9-10-5-2-3-7-12(10)14-13-8-4-6-11(9)13/h2-5,7-8,11,13H,1,6H2
InChIKeyJEHAUQYIJQAAHP-UHFFFAOYSA-N
MW200.31 g/mol
LogP3.75
Rot. Bonds

About 9-methylidene-3a,9a-dihydro-1H-cyclopenta[b]thiochromene

9-methylidene-3a,9a-dihydro-1H-cyclopenta[b]thiochromene (PubChem CID 146568608) has the molecular formula C13H12S and a molecular weight of 200.31 g/mol. Its IUPAC name is 9-methylidene-3a,9a-dihydro-1H-cyclopenta[b]thiochromene.

Molecular Properties

Compound Name9-methylidene-3a,9a-dihydro-1H-cyclopenta[b]thiochromene
PubChem CID146568608
Molecular FormulaC13H12S
Molecular Weight200.31 g/mol
Exact Mass200.07
IUPAC Name9-methylidene-3a,9a-dihydro-1H-cyclopenta[b]thiochromene
SMILESC=C1c2ccccc2SC2C=CCC12
InChIInChI=1S/C13H12S/c1-9-10-5-2-3-7-12(10)14-13-8-4-6-11(9)13/h2-5,7-8,11,13H,1,6H2
InChIKeyJEHAUQYIJQAAHP-UHFFFAOYSA-N
XLogP3.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 53.75
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 9-methylidene-3a,9a-dihydro-1H-cyclopenta[b]thiochromene?
The IUPAC name of 9-methylidene-3a,9a-dihydro-1H-cyclopenta[b]thiochromene (CID 146568608) is 9-methylidene-3a,9a-dihydro-1H-cyclopenta[b]thiochromene.
What is the SMILES notation for 9-methylidene-3a,9a-dihydro-1H-cyclopenta[b]thiochromene?
The canonical SMILES for 9-methylidene-3a,9a-dihydro-1H-cyclopenta[b]thiochromene is C=C1c2ccccc2SC2C=CCC12.
What is the InChIKey of 9-methylidene-3a,9a-dihydro-1H-cyclopenta[b]thiochromene?
The InChIKey is JEHAUQYIJQAAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12S/c1-9-10-5-2-3-7-12(10)14-13-8-4-6-11(9)13/h2-5,7-8,11,13H,1,6H2.
What are the key properties of 9-methylidene-3a,9a-dihydro-1H-cyclopenta[b]thiochromene?
9-methylidene-3a,9a-dihydro-1H-cyclopenta[b]thiochromene has a molecular weight of 200.31 g/mol, XLogP of 3.75, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methylidene-3a,9a-dihydro-1H-cyclopenta[b]thiochromene is sourced from PubChem (CID 146568608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).