2-bromo-3-hexylcyclopenta[b]thiophene-4,6-dione

C13H15BrO2S — CID 139254643

IUPAC2-bromo-3-hexylcyclopenta[b]thiophene-4,6-dione
SMILESCCCCCCc1c(Br)sc2c1C(=O)CC2=O
InChIInChI=1S/C13H15BrO2S/c1-2-3-4-5-6-8-11-9(15)7-10(16)12(11)17-13(8)14/h2-7H2,1H3
InChIKeyYWOUBSIKGNPWQY-UHFFFAOYSA-N
MW315.23 g/mol
LogP4.40
Rot. Bonds5

About 2-bromo-3-hexylcyclopenta[b]thiophene-4,6-dione

2-bromo-3-hexylcyclopenta[b]thiophene-4,6-dione (PubChem CID 139254643) has the molecular formula C13H15BrO2S and a molecular weight of 315.23 g/mol. Its IUPAC name is 2-bromo-3-hexylcyclopenta[b]thiophene-4,6-dione.

Molecular Properties

Compound Name2-bromo-3-hexylcyclopenta[b]thiophene-4,6-dione
PubChem CID139254643
Molecular FormulaC13H15BrO2S
Molecular Weight315.23 g/mol
Exact Mass314.00
IUPAC Name2-bromo-3-hexylcyclopenta[b]thiophene-4,6-dione
SMILESCCCCCCc1c(Br)sc2c1C(=O)CC2=O
InChIInChI=1S/C13H15BrO2S/c1-2-3-4-5-6-8-11-9(15)7-10(16)12(11)17-13(8)14/h2-7H2,1H3
InChIKeyYWOUBSIKGNPWQY-UHFFFAOYSA-N
XLogP4.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-hexylcyclopenta[b]thiophene-4,6-dione?
The IUPAC name of 2-bromo-3-hexylcyclopenta[b]thiophene-4,6-dione (CID 139254643) is 2-bromo-3-hexylcyclopenta[b]thiophene-4,6-dione.
What is the SMILES notation for 2-bromo-3-hexylcyclopenta[b]thiophene-4,6-dione?
The canonical SMILES for 2-bromo-3-hexylcyclopenta[b]thiophene-4,6-dione is CCCCCCc1c(Br)sc2c1C(=O)CC2=O.
What is the InChIKey of 2-bromo-3-hexylcyclopenta[b]thiophene-4,6-dione?
The InChIKey is YWOUBSIKGNPWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO2S/c1-2-3-4-5-6-8-11-9(15)7-10(16)12(11)17-13(8)14/h2-7H2,1H3.
What are the key properties of 2-bromo-3-hexylcyclopenta[b]thiophene-4,6-dione?
2-bromo-3-hexylcyclopenta[b]thiophene-4,6-dione has a molecular weight of 315.23 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-hexylcyclopenta[b]thiophene-4,6-dione is sourced from PubChem (CID 139254643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).