4-methyl-4-sulfanylpentanal

C6H12OS — CID 118070890

IUPAC4-methyl-4-sulfanylpentanal
SMILESCC(C)(S)CCC=O
InChIInChI=1S/C6H12OS/c1-6(2,8)4-3-5-7/h5,8H,3-4H2,1-2H3
InChIKeyODQBUVGXJPPESO-UHFFFAOYSA-N
MW132.23 g/mol
LogP1.67
Rot. Bonds3

About 4-methyl-4-sulfanylpentanal

4-methyl-4-sulfanylpentanal (PubChem CID 118070890) has the molecular formula C6H12OS and a molecular weight of 132.23 g/mol. Its IUPAC name is 4-methyl-4-sulfanylpentanal.

Molecular Properties

Compound Name4-methyl-4-sulfanylpentanal
PubChem CID118070890
Molecular FormulaC6H12OS
Molecular Weight132.23 g/mol
Exact Mass132.06
IUPAC Name4-methyl-4-sulfanylpentanal
SMILESCC(C)(S)CCC=O
InChIInChI=1S/C6H12OS/c1-6(2,8)4-3-5-7/h5,8H,3-4H2,1-2H3
InChIKeyODQBUVGXJPPESO-UHFFFAOYSA-N
XLogP1.67
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.23
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-sulfanylpentanal?
The IUPAC name of 4-methyl-4-sulfanylpentanal (CID 118070890) is 4-methyl-4-sulfanylpentanal.
What is the SMILES notation for 4-methyl-4-sulfanylpentanal?
The canonical SMILES for 4-methyl-4-sulfanylpentanal is CC(C)(S)CCC=O.
What is the InChIKey of 4-methyl-4-sulfanylpentanal?
The InChIKey is ODQBUVGXJPPESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS/c1-6(2,8)4-3-5-7/h5,8H,3-4H2,1-2H3.
What are the key properties of 4-methyl-4-sulfanylpentanal?
4-methyl-4-sulfanylpentanal has a molecular weight of 132.23 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-sulfanylpentanal is sourced from PubChem (CID 118070890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).