4-[2-(3,3,6-trimethylheptyldisulfanyl)ethyl]morpholine

C16H33NOS2 — CID 126560737

IUPAC4-[2-(3,3,6-trimethylheptyldisulfanyl)ethyl]morpholine
SMILESCC(C)CCC(C)(C)CCSSCCN1CCOCC1
InChIInChI=1S/C16H33NOS2/c1-15(2)5-6-16(3,4)7-13-19-20-14-10-17-8-11-18-12-9-17/h15H,5-14H2,1-4H3
InChIKeyIRAMOAWEMQCCFB-UHFFFAOYSA-N
MW319.58 g/mol
LogP4.55
Rot. Bonds10

About 4-[2-(3,3,6-trimethylheptyldisulfanyl)ethyl]morpholine

4-[2-(3,3,6-trimethylheptyldisulfanyl)ethyl]morpholine (PubChem CID 126560737) has the molecular formula C16H33NOS2 and a molecular weight of 319.58 g/mol. Its IUPAC name is 4-[2-(3,3,6-trimethylheptyldisulfanyl)ethyl]morpholine.

Molecular Properties

Compound Name4-[2-(3,3,6-trimethylheptyldisulfanyl)ethyl]morpholine
PubChem CID126560737
Molecular FormulaC16H33NOS2
Molecular Weight319.58 g/mol
Exact Mass319.20
IUPAC Name4-[2-(3,3,6-trimethylheptyldisulfanyl)ethyl]morpholine
SMILESCC(C)CCC(C)(C)CCSSCCN1CCOCC1
InChIInChI=1S/C16H33NOS2/c1-15(2)5-6-16(3,4)7-13-19-20-14-10-17-8-11-18-12-9-17/h15H,5-14H2,1-4H3
InChIKeyIRAMOAWEMQCCFB-UHFFFAOYSA-N
XLogP4.55
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.58
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,3,6-trimethylheptyldisulfanyl)ethyl]morpholine?
The IUPAC name of 4-[2-(3,3,6-trimethylheptyldisulfanyl)ethyl]morpholine (CID 126560737) is 4-[2-(3,3,6-trimethylheptyldisulfanyl)ethyl]morpholine.
What is the SMILES notation for 4-[2-(3,3,6-trimethylheptyldisulfanyl)ethyl]morpholine?
The canonical SMILES for 4-[2-(3,3,6-trimethylheptyldisulfanyl)ethyl]morpholine is CC(C)CCC(C)(C)CCSSCCN1CCOCC1.
What is the InChIKey of 4-[2-(3,3,6-trimethylheptyldisulfanyl)ethyl]morpholine?
The InChIKey is IRAMOAWEMQCCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NOS2/c1-15(2)5-6-16(3,4)7-13-19-20-14-10-17-8-11-18-12-9-17/h15H,5-14H2,1-4H3.
What are the key properties of 4-[2-(3,3,6-trimethylheptyldisulfanyl)ethyl]morpholine?
4-[2-(3,3,6-trimethylheptyldisulfanyl)ethyl]morpholine has a molecular weight of 319.58 g/mol, XLogP of 4.55, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,3,6-trimethylheptyldisulfanyl)ethyl]morpholine is sourced from PubChem (CID 126560737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).