3-methylsulfanyldecanal

C11H22OS — CID 122423559

IUPAC3-methylsulfanyldecanal
SMILESCCCCCCCC(CC=O)SC
InChIInChI=1S/C11H22OS/c1-3-4-5-6-7-8-11(13-2)9-10-12/h10-11H,3-9H2,1-2H3
InChIKeyWZRMFIROSHXUJB-UHFFFAOYSA-N
MW202.36 g/mol
LogP3.67
Rot. Bonds9

About 3-methylsulfanyldecanal

3-methylsulfanyldecanal (PubChem CID 122423559) has the molecular formula C11H22OS and a molecular weight of 202.36 g/mol. Its IUPAC name is 3-methylsulfanyldecanal.

Molecular Properties

Compound Name3-methylsulfanyldecanal
PubChem CID122423559
Molecular FormulaC11H22OS
Molecular Weight202.36 g/mol
Exact Mass202.14
IUPAC Name3-methylsulfanyldecanal
SMILESCCCCCCCC(CC=O)SC
InChIInChI=1S/C11H22OS/c1-3-4-5-6-7-8-11(13-2)9-10-12/h10-11H,3-9H2,1-2H3
InChIKeyWZRMFIROSHXUJB-UHFFFAOYSA-N
XLogP3.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.36
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyldecanal?
The IUPAC name of 3-methylsulfanyldecanal (CID 122423559) is 3-methylsulfanyldecanal.
What is the SMILES notation for 3-methylsulfanyldecanal?
The canonical SMILES for 3-methylsulfanyldecanal is CCCCCCCC(CC=O)SC.
What is the InChIKey of 3-methylsulfanyldecanal?
The InChIKey is WZRMFIROSHXUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22OS/c1-3-4-5-6-7-8-11(13-2)9-10-12/h10-11H,3-9H2,1-2H3.
What are the key properties of 3-methylsulfanyldecanal?
3-methylsulfanyldecanal has a molecular weight of 202.36 g/mol, XLogP of 3.67, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyldecanal is sourced from PubChem (CID 122423559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).