2-propan-2-yl-3-propan-2-ylidene-3aH-cyclopenta[b]thiophene

C13H18S — CID 91126418

IUPAC2-propan-2-yl-3-propan-2-ylidene-3aH-cyclopenta[b]thiophene
SMILESCC(C)=C1C2C=CC=C2SC1C(C)C
InChIInChI=1S/C13H18S/c1-8(2)12-10-6-5-7-11(10)14-13(12)9(3)4/h5-7,9-10,13H,1-4H3
InChIKeyDEUUBETXLOSQKC-UHFFFAOYSA-N
MW206.35 g/mol
LogP4.16
Rot. Bonds1

About 2-propan-2-yl-3-propan-2-ylidene-3aH-cyclopenta[b]thiophene

2-propan-2-yl-3-propan-2-ylidene-3aH-cyclopenta[b]thiophene (PubChem CID 91126418) has the molecular formula C13H18S and a molecular weight of 206.35 g/mol. Its IUPAC name is 2-propan-2-yl-3-propan-2-ylidene-3aH-cyclopenta[b]thiophene.

Molecular Properties

Compound Name2-propan-2-yl-3-propan-2-ylidene-3aH-cyclopenta[b]thiophene
PubChem CID91126418
Molecular FormulaC13H18S
Molecular Weight206.35 g/mol
Exact Mass206.11
IUPAC Name2-propan-2-yl-3-propan-2-ylidene-3aH-cyclopenta[b]thiophene
SMILESCC(C)=C1C2C=CC=C2SC1C(C)C
InChIInChI=1S/C13H18S/c1-8(2)12-10-6-5-7-11(10)14-13(12)9(3)4/h5-7,9-10,13H,1-4H3
InChIKeyDEUUBETXLOSQKC-UHFFFAOYSA-N
XLogP4.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.35
LogP ≤ 54.16
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-propan-2-yl-3-propan-2-ylidene-3aH-cyclopenta[b]thiophene?
The IUPAC name of 2-propan-2-yl-3-propan-2-ylidene-3aH-cyclopenta[b]thiophene (CID 91126418) is 2-propan-2-yl-3-propan-2-ylidene-3aH-cyclopenta[b]thiophene.
What is the SMILES notation for 2-propan-2-yl-3-propan-2-ylidene-3aH-cyclopenta[b]thiophene?
The canonical SMILES for 2-propan-2-yl-3-propan-2-ylidene-3aH-cyclopenta[b]thiophene is CC(C)=C1C2C=CC=C2SC1C(C)C.
What is the InChIKey of 2-propan-2-yl-3-propan-2-ylidene-3aH-cyclopenta[b]thiophene?
The InChIKey is DEUUBETXLOSQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18S/c1-8(2)12-10-6-5-7-11(10)14-13(12)9(3)4/h5-7,9-10,13H,1-4H3.
What are the key properties of 2-propan-2-yl-3-propan-2-ylidene-3aH-cyclopenta[b]thiophene?
2-propan-2-yl-3-propan-2-ylidene-3aH-cyclopenta[b]thiophene has a molecular weight of 206.35 g/mol, XLogP of 4.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-3-propan-2-ylidene-3aH-cyclopenta[b]thiophene is sourced from PubChem (CID 91126418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).