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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Related Compounds

4-[2-(2,2-dimethylpropyldisulfanyl)ethyl]morpholine
CID 118259793
4-[2-[[3-(3,3-dimethylbutyl)-3,10,10-trimethyl-5-(2-morpholin-4-ylethyldisulfanyl)undecyl]disulfanyl]ethyl]morpholine
CID 149217383
4-[2-[4-(2-methylpropyl)piperazin-1-yl]ethyl]morpholine
CID 91228276
4,4-dimethyl-1-morpholin-4-ylpentan-3-ol
CID 62622858
4-(2-hydroxysulfanylethyl)morpholine
CID 166162246
4-[2-[2-methyl-4-[2-methyl-4-(2-morpholin-4-ylethylsulfanyl)butoxy]butan-2-yl]sulfanylethyl]morpholine
CID 154659214
4-[2-[2-(disulfanyl)propan-2-ylsulfanyl]ethyl]morpholine
CID 134232913
2-methyl-4-morpholin-4-ylbutan-2-ol
CID 79316740
4-methyl-N-(2-morpholin-4-ylethyl)pentan-1-amine
CID 61044634
4-(4-methylpentyl)morpholine;N,N,2-trimethylpropan-1-amine
CID 142615810
formic acid;4-(4-methylpentyl)morpholine
CID 172564161
(3R)-3-(4-chlorophenyl)-6-methyl-1-morpholin-4-ylheptan-3-ol
CID 34686638

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).