4-bromobutanethial

C4H7BrS — CID 87373722

IUPAC4-bromobutanethial
SMILESS=CCCCBr
InChIInChI=1S/C4H7BrS/c5-3-1-2-4-6/h4H,1-3H2
InChIKeyGDFGUSTXLIVACP-UHFFFAOYSA-N
MW167.07 g/mol
LogP2.16
Rot. Bonds3

About 4-bromobutanethial

4-bromobutanethial (PubChem CID 87373722) has the molecular formula C4H7BrS and a molecular weight of 167.07 g/mol. Its IUPAC name is 4-bromobutanethial.

Molecular Properties

Compound Name4-bromobutanethial
PubChem CID87373722
Molecular FormulaC4H7BrS
Molecular Weight167.07 g/mol
Exact Mass165.95
IUPAC Name4-bromobutanethial
SMILESS=CCCCBr
InChIInChI=1S/C4H7BrS/c5-3-1-2-4-6/h4H,1-3H2
InChIKeyGDFGUSTXLIVACP-UHFFFAOYSA-N
XLogP2.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.07
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromobutanethial?
The IUPAC name of 4-bromobutanethial (CID 87373722) is 4-bromobutanethial.
What is the SMILES notation for 4-bromobutanethial?
The canonical SMILES for 4-bromobutanethial is S=CCCCBr.
What is the InChIKey of 4-bromobutanethial?
The InChIKey is GDFGUSTXLIVACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7BrS/c5-3-1-2-4-6/h4H,1-3H2.
What are the key properties of 4-bromobutanethial?
4-bromobutanethial has a molecular weight of 167.07 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobutanethial is sourced from PubChem (CID 87373722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).