2-hexylsulfanyldecanal

C16H32OS — CID 86164274

IUPAC2-hexylsulfanyldecanal
SMILESCCCCCCCCC(C=O)SCCCCCC
InChIInChI=1S/C16H32OS/c1-3-5-7-9-10-11-13-16(15-17)18-14-12-8-6-4-2/h15-16H,3-14H2,1-2H3
InChIKeySMKVCPMHEMSOID-UHFFFAOYSA-N
MW272.50 g/mol
LogP5.62
Rot. Bonds14

About 2-hexylsulfanyldecanal

2-hexylsulfanyldecanal (PubChem CID 86164274) has the molecular formula C16H32OS and a molecular weight of 272.50 g/mol. Its IUPAC name is 2-hexylsulfanyldecanal.

Molecular Properties

Compound Name2-hexylsulfanyldecanal
PubChem CID86164274
Molecular FormulaC16H32OS
Molecular Weight272.50 g/mol
Exact Mass272.22
IUPAC Name2-hexylsulfanyldecanal
SMILESCCCCCCCCC(C=O)SCCCCCC
InChIInChI=1S/C16H32OS/c1-3-5-7-9-10-11-13-16(15-17)18-14-12-8-6-4-2/h15-16H,3-14H2,1-2H3
InChIKeySMKVCPMHEMSOID-UHFFFAOYSA-N
XLogP5.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.50
LogP ≤ 55.62
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 2-hexylsulfanyldecanal?
The IUPAC name of 2-hexylsulfanyldecanal (CID 86164274) is 2-hexylsulfanyldecanal.
What is the SMILES notation for 2-hexylsulfanyldecanal?
The canonical SMILES for 2-hexylsulfanyldecanal is CCCCCCCCC(C=O)SCCCCCC.
What is the InChIKey of 2-hexylsulfanyldecanal?
The InChIKey is SMKVCPMHEMSOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32OS/c1-3-5-7-9-10-11-13-16(15-17)18-14-12-8-6-4-2/h15-16H,3-14H2,1-2H3.
What are the key properties of 2-hexylsulfanyldecanal?
2-hexylsulfanyldecanal has a molecular weight of 272.50 g/mol, XLogP of 5.62, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylsulfanyldecanal is sourced from PubChem (CID 86164274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).