4-chloro-2-methylbutanal;thiophene

C9H13ClOS — CID 174396620

IUPAC4-chloro-2-methylbutanal;thiophene
SMILESCC(C=O)CCCl.c1ccsc1
InChIInChI=1S/C5H9ClO.C4H4S/c1-5(4-7)2-3-6;1-2-4-5-3-1/h4-5H,2-3H2,1H3;1-4H
InChIKeyRKMZYOITUDHAAZ-UHFFFAOYSA-N
MW204.72 g/mol
LogP3.20
Rot. Bonds3

About 4-chloro-2-methylbutanal;thiophene

4-chloro-2-methylbutanal;thiophene (PubChem CID 174396620) has the molecular formula C9H13ClOS and a molecular weight of 204.72 g/mol. Its IUPAC name is 4-chloro-2-methylbutanal;thiophene.

Molecular Properties

Compound Name4-chloro-2-methylbutanal;thiophene
PubChem CID174396620
Molecular FormulaC9H13ClOS
Molecular Weight204.72 g/mol
Exact Mass204.04
IUPAC Name4-chloro-2-methylbutanal;thiophene
SMILESCC(C=O)CCCl.c1ccsc1
InChIInChI=1S/C5H9ClO.C4H4S/c1-5(4-7)2-3-6;1-2-4-5-3-1/h4-5H,2-3H2,1H3;1-4H
InChIKeyRKMZYOITUDHAAZ-UHFFFAOYSA-N
XLogP3.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.72
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methylbutanal;thiophene?
The IUPAC name of 4-chloro-2-methylbutanal;thiophene (CID 174396620) is 4-chloro-2-methylbutanal;thiophene.
What is the SMILES notation for 4-chloro-2-methylbutanal;thiophene?
The canonical SMILES for 4-chloro-2-methylbutanal;thiophene is CC(C=O)CCCl.c1ccsc1.
What is the InChIKey of 4-chloro-2-methylbutanal;thiophene?
The InChIKey is RKMZYOITUDHAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO.C4H4S/c1-5(4-7)2-3-6;1-2-4-5-3-1/h4-5H,2-3H2,1H3;1-4H.
What are the key properties of 4-chloro-2-methylbutanal;thiophene?
4-chloro-2-methylbutanal;thiophene has a molecular weight of 204.72 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methylbutanal;thiophene is sourced from PubChem (CID 174396620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).