3-chloro-4-oxopentanethial

C5H7ClOS — CID 56998884

IUPAC3-chloro-4-oxopentanethial
SMILESCC(=O)C(Cl)CC=S
InChIInChI=1S/C5H7ClOS/c1-4(7)5(6)2-3-8/h3,5H,2H2,1H3
InChIKeyRNBCFQDDZJTSTG-UHFFFAOYSA-N
MW150.63 g/mol
LogP1.57
Rot. Bonds3

About 3-chloro-4-oxopentanethial

3-chloro-4-oxopentanethial (PubChem CID 56998884) has the molecular formula C5H7ClOS and a molecular weight of 150.63 g/mol. Its IUPAC name is 3-chloro-4-oxopentanethial.

Molecular Properties

Compound Name3-chloro-4-oxopentanethial
PubChem CID56998884
Molecular FormulaC5H7ClOS
Molecular Weight150.63 g/mol
Exact Mass149.99
IUPAC Name3-chloro-4-oxopentanethial
SMILESCC(=O)C(Cl)CC=S
InChIInChI=1S/C5H7ClOS/c1-4(7)5(6)2-3-8/h3,5H,2H2,1H3
InChIKeyRNBCFQDDZJTSTG-UHFFFAOYSA-N
XLogP1.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.63
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', '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 3-chloro-4-oxopentanethial?
The IUPAC name of 3-chloro-4-oxopentanethial (CID 56998884) is 3-chloro-4-oxopentanethial.
What is the SMILES notation for 3-chloro-4-oxopentanethial?
The canonical SMILES for 3-chloro-4-oxopentanethial is CC(=O)C(Cl)CC=S.
What is the InChIKey of 3-chloro-4-oxopentanethial?
The InChIKey is RNBCFQDDZJTSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClOS/c1-4(7)5(6)2-3-8/h3,5H,2H2,1H3.
What are the key properties of 3-chloro-4-oxopentanethial?
3-chloro-4-oxopentanethial has a molecular weight of 150.63 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-oxopentanethial is sourced from PubChem (CID 56998884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).