1,3-di(propan-2-yl)cyclopenta[c]thiophene-4,6-dione

C13H16O2S — CID 67122599

IUPAC1,3-di(propan-2-yl)cyclopenta[c]thiophene-4,6-dione
SMILESCC(C)c1sc(C(C)C)c2c1C(=O)CC2=O
InChIInChI=1S/C13H16O2S/c1-6(2)12-10-8(14)5-9(15)11(10)13(16-12)7(3)4/h6-7H,5H2,1-4H3
InChIKeyHFTPYHJNVXTRAM-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.76
Rot. Bonds2

About 1,3-di(propan-2-yl)cyclopenta[c]thiophene-4,6-dione

1,3-di(propan-2-yl)cyclopenta[c]thiophene-4,6-dione (PubChem CID 67122599) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 1,3-di(propan-2-yl)cyclopenta[c]thiophene-4,6-dione.

Molecular Properties

Compound Name1,3-di(propan-2-yl)cyclopenta[c]thiophene-4,6-dione
PubChem CID67122599
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name1,3-di(propan-2-yl)cyclopenta[c]thiophene-4,6-dione
SMILESCC(C)c1sc(C(C)C)c2c1C(=O)CC2=O
InChIInChI=1S/C13H16O2S/c1-6(2)12-10-8(14)5-9(15)11(10)13(16-12)7(3)4/h6-7H,5H2,1-4H3
InChIKeyHFTPYHJNVXTRAM-UHFFFAOYSA-N
XLogP3.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

CID 135085915
CID 135085915
CID 139254637
CID 139254637
CID 139254638
CID 139254638
CID 139081811
CID 139081811
CID 139254643
CID 139254643
CID 58401161
CID 58401161
CID 59601150
CID 59601150
CID 67600999
CID 67600999
CID 68257793
CID 68257793
CID 86692648
CID 86692648
CID 145470161
CID 145470161
CID 129873031
CID 129873031

Frequently Asked Questions

What is the IUPAC name of 1,3-di(propan-2-yl)cyclopenta[c]thiophene-4,6-dione?
The IUPAC name of 1,3-di(propan-2-yl)cyclopenta[c]thiophene-4,6-dione (CID 67122599) is 1,3-di(propan-2-yl)cyclopenta[c]thiophene-4,6-dione.
What is the SMILES notation for 1,3-di(propan-2-yl)cyclopenta[c]thiophene-4,6-dione?
The canonical SMILES for 1,3-di(propan-2-yl)cyclopenta[c]thiophene-4,6-dione is CC(C)c1sc(C(C)C)c2c1C(=O)CC2=O.
What is the InChIKey of 1,3-di(propan-2-yl)cyclopenta[c]thiophene-4,6-dione?
The InChIKey is HFTPYHJNVXTRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-6(2)12-10-8(14)5-9(15)11(10)13(16-12)7(3)4/h6-7H,5H2,1-4H3.
What are the key properties of 1,3-di(propan-2-yl)cyclopenta[c]thiophene-4,6-dione?
1,3-di(propan-2-yl)cyclopenta[c]thiophene-4,6-dione has a molecular weight of 236.34 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(propan-2-yl)cyclopenta[c]thiophene-4,6-dione is sourced from PubChem (CID 67122599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).