3-methylsulfanylnonanal

C10H20OS — CID 534442

IUPAC3-methylsulfanylnonanal
SMILESCCCCCCC(CC=O)SC
InChIInChI=1S/C10H20OS/c1-3-4-5-6-7-10(12-2)8-9-11/h9-10H,3-8H2,1-2H3
InChIKeyJSYSQMMAZDDRLW-UHFFFAOYSA-N
MW188.34 g/mol
LogP3.28
Rot. Bonds8

About 3-methylsulfanylnonanal

3-methylsulfanylnonanal (PubChem CID 534442) has the molecular formula C10H20OS and a molecular weight of 188.34 g/mol. Its IUPAC name is 3-methylsulfanylnonanal.

Molecular Properties

Compound Name3-methylsulfanylnonanal
PubChem CID534442
Molecular FormulaC10H20OS
Molecular Weight188.34 g/mol
Exact Mass188.12
IUPAC Name3-methylsulfanylnonanal
SMILESCCCCCCC(CC=O)SC
InChIInChI=1S/C10H20OS/c1-3-4-5-6-7-10(12-2)8-9-11/h9-10H,3-8H2,1-2H3
InChIKeyJSYSQMMAZDDRLW-UHFFFAOYSA-N
XLogP3.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.34
LogP ≤ 53.28
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-methylsulfanylnonanal?
The IUPAC name of 3-methylsulfanylnonanal (CID 534442) is 3-methylsulfanylnonanal.
What is the SMILES notation for 3-methylsulfanylnonanal?
The canonical SMILES for 3-methylsulfanylnonanal is CCCCCCC(CC=O)SC.
What is the InChIKey of 3-methylsulfanylnonanal?
The InChIKey is JSYSQMMAZDDRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20OS/c1-3-4-5-6-7-10(12-2)8-9-11/h9-10H,3-8H2,1-2H3.
What are the key properties of 3-methylsulfanylnonanal?
3-methylsulfanylnonanal has a molecular weight of 188.34 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylnonanal is sourced from PubChem (CID 534442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).