3-methylsulfanylhexanal

C7H14OS — CID 3015979

IUPAC3-methylsulfanylhexanal
SMILESCCCC(CC=O)SC
InChIInChI=1S/C7H14OS/c1-3-4-7(9-2)5-6-8/h6-7H,3-5H2,1-2H3
InChIKeyVIVJHDGDCOQORO-UHFFFAOYSA-N
MW146.26 g/mol
LogP2.11
Rot. Bonds5

About 3-methylsulfanylhexanal

3-methylsulfanylhexanal (PubChem CID 3015979) has the molecular formula C7H14OS and a molecular weight of 146.26 g/mol. Its IUPAC name is 3-methylsulfanylhexanal.

Molecular Properties

Compound Name3-methylsulfanylhexanal
PubChem CID3015979
Molecular FormulaC7H14OS
Molecular Weight146.26 g/mol
Exact Mass146.08
IUPAC Name3-methylsulfanylhexanal
SMILESCCCC(CC=O)SC
InChIInChI=1S/C7H14OS/c1-3-4-7(9-2)5-6-8/h6-7H,3-5H2,1-2H3
InChIKeyVIVJHDGDCOQORO-UHFFFAOYSA-N
XLogP2.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.26
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methylsulfanylhexanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylhexanal?
The IUPAC name of 3-methylsulfanylhexanal (CID 3015979) is 3-methylsulfanylhexanal.
What is the SMILES notation for 3-methylsulfanylhexanal?
The canonical SMILES for 3-methylsulfanylhexanal is CCCC(CC=O)SC.
What is the InChIKey of 3-methylsulfanylhexanal?
The InChIKey is VIVJHDGDCOQORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS/c1-3-4-7(9-2)5-6-8/h6-7H,3-5H2,1-2H3.
What are the key properties of 3-methylsulfanylhexanal?
3-methylsulfanylhexanal has a molecular weight of 146.26 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylhexanal is sourced from PubChem (CID 3015979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).