3-methylpentanethial

C6H12S — CID 18959784

IUPAC3-methylpentanethial
SMILESCCC(C)CC=S
InChIInChI=1S/C6H12S/c1-3-6(2)4-5-7/h5-6H,3-4H2,1-2H3
InChIKeyNPWQOUZEZHPCDV-UHFFFAOYSA-N
MW116.23 g/mol
LogP2.42
Rot. Bonds3

About 3-methylpentanethial

3-methylpentanethial (PubChem CID 18959784) has the molecular formula C6H12S and a molecular weight of 116.23 g/mol. Its IUPAC name is 3-methylpentanethial.

Molecular Properties

Compound Name3-methylpentanethial
PubChem CID18959784
Molecular FormulaC6H12S
Molecular Weight116.23 g/mol
Exact Mass116.07
IUPAC Name3-methylpentanethial
SMILESCCC(C)CC=S
InChIInChI=1S/C6H12S/c1-3-6(2)4-5-7/h5-6H,3-4H2,1-2H3
InChIKeyNPWQOUZEZHPCDV-UHFFFAOYSA-N
XLogP2.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.23
LogP ≤ 52.42
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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Related Compounds

(E)-5-methylhept-2-ene
CID 5364849
sodium;hydride;4-methylhex-1-ene
CID 173048656
3,4-dimethylpentanethial
CID 54142561
methane;3-methylpentane;tritioethyne
CID 159244363
3-methylpentane;hydrate
CID 144914279
methane;3-methylpentane
CID 157218592
ethane;3-methylpentane
CID 91147782
methane;3-methylpentane
CID 153359275
3-methylpentane;propane
CID 123266773
2,5-dimethylhept-2-ene;ethane
CID 144650208
acetylene;ethane;3-methylpentane;propane
CID 143705259
(E)-2-fluoro-5-methylhept-2-ene
CID 89043043

Frequently Asked Questions

What is the IUPAC name of 3-methylpentanethial?
The IUPAC name of 3-methylpentanethial (CID 18959784) is 3-methylpentanethial.
What is the SMILES notation for 3-methylpentanethial?
The canonical SMILES for 3-methylpentanethial is CCC(C)CC=S.
What is the InChIKey of 3-methylpentanethial?
The InChIKey is NPWQOUZEZHPCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12S/c1-3-6(2)4-5-7/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-methylpentanethial?
3-methylpentanethial has a molecular weight of 116.23 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpentanethial is sourced from PubChem (CID 18959784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).