5-bromo-3,4-bis(3-methylbutylsulfanyl)thiophene-2-carbaldehyde

C15H23BrOS3 — CID 139257468

IUPAC5-bromo-3,4-bis(3-methylbutylsulfanyl)thiophene-2-carbaldehyde
SMILESCC(C)CCSc1c(Br)sc(C=O)c1SCCC(C)C
InChIInChI=1S/C15H23BrOS3/c1-10(2)5-7-18-13-12(9-17)20-15(16)14(13)19-8-6-11(3)4/h9-11H,5-8H2,1-4H3
InChIKeyFUBKUSNCQPYYSI-UHFFFAOYSA-N
MW395.45 g/mol
LogP6.60
Rot. Bonds9

About 5-bromo-3,4-bis(3-methylbutylsulfanyl)thiophene-2-carbaldehyde

5-bromo-3,4-bis(3-methylbutylsulfanyl)thiophene-2-carbaldehyde (PubChem CID 139257468) has the molecular formula C15H23BrOS3 and a molecular weight of 395.45 g/mol. Its IUPAC name is 5-bromo-3,4-bis(3-methylbutylsulfanyl)thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-bromo-3,4-bis(3-methylbutylsulfanyl)thiophene-2-carbaldehyde
PubChem CID139257468
Molecular FormulaC15H23BrOS3
Molecular Weight395.45 g/mol
Exact Mass394.01
IUPAC Name5-bromo-3,4-bis(3-methylbutylsulfanyl)thiophene-2-carbaldehyde
SMILESCC(C)CCSc1c(Br)sc(C=O)c1SCCC(C)C
InChIInChI=1S/C15H23BrOS3/c1-10(2)5-7-18-13-12(9-17)20-15(16)14(13)19-8-6-11(3)4/h9-11H,5-8H2,1-4H3
InChIKeyFUBKUSNCQPYYSI-UHFFFAOYSA-N
XLogP6.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.45
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3,4-bis(3-methylbutylsulfanyl)thiophene-2-carbaldehyde?
The IUPAC name of 5-bromo-3,4-bis(3-methylbutylsulfanyl)thiophene-2-carbaldehyde (CID 139257468) is 5-bromo-3,4-bis(3-methylbutylsulfanyl)thiophene-2-carbaldehyde.
What is the SMILES notation for 5-bromo-3,4-bis(3-methylbutylsulfanyl)thiophene-2-carbaldehyde?
The canonical SMILES for 5-bromo-3,4-bis(3-methylbutylsulfanyl)thiophene-2-carbaldehyde is CC(C)CCSc1c(Br)sc(C=O)c1SCCC(C)C.
What is the InChIKey of 5-bromo-3,4-bis(3-methylbutylsulfanyl)thiophene-2-carbaldehyde?
The InChIKey is FUBKUSNCQPYYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrOS3/c1-10(2)5-7-18-13-12(9-17)20-15(16)14(13)19-8-6-11(3)4/h9-11H,5-8H2,1-4H3.
What are the key properties of 5-bromo-3,4-bis(3-methylbutylsulfanyl)thiophene-2-carbaldehyde?
5-bromo-3,4-bis(3-methylbutylsulfanyl)thiophene-2-carbaldehyde has a molecular weight of 395.45 g/mol, XLogP of 6.60, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3,4-bis(3-methylbutylsulfanyl)thiophene-2-carbaldehyde is sourced from PubChem (CID 139257468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).