3,4-dimethylpentanethial

C7H14S — CID 54142561

IUPAC3,4-dimethylpentanethial
SMILESCC(C)C(C)CC=S
InChIInChI=1S/C7H14S/c1-6(2)7(3)4-5-8/h5-7H,4H2,1-3H3
InChIKeyQSDOWFIPBZQGCW-UHFFFAOYSA-N
MW130.26 g/mol
LogP2.67
Rot. Bonds3

About 3,4-dimethylpentanethial

3,4-dimethylpentanethial (PubChem CID 54142561) has the molecular formula C7H14S and a molecular weight of 130.26 g/mol. Its IUPAC name is 3,4-dimethylpentanethial.

Molecular Properties

Compound Name3,4-dimethylpentanethial
PubChem CID54142561
Molecular FormulaC7H14S
Molecular Weight130.26 g/mol
Exact Mass130.08
IUPAC Name3,4-dimethylpentanethial
SMILESCC(C)C(C)CC=S
InChIInChI=1S/C7H14S/c1-6(2)7(3)4-5-8/h5-7H,4H2,1-3H3
InChIKeyQSDOWFIPBZQGCW-UHFFFAOYSA-N
XLogP2.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.26
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylpentanethial?
The IUPAC name of 3,4-dimethylpentanethial (CID 54142561) is 3,4-dimethylpentanethial.
What is the SMILES notation for 3,4-dimethylpentanethial?
The canonical SMILES for 3,4-dimethylpentanethial is CC(C)C(C)CC=S.
What is the InChIKey of 3,4-dimethylpentanethial?
The InChIKey is QSDOWFIPBZQGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14S/c1-6(2)7(3)4-5-8/h5-7H,4H2,1-3H3.
What are the key properties of 3,4-dimethylpentanethial?
3,4-dimethylpentanethial has a molecular weight of 130.26 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylpentanethial is sourced from PubChem (CID 54142561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).