4-(morpholine-4-carbothioyldisulfanyl)butylsulfanyl morpholine-4-carbodithioate

C14H24N2O2S6 — CID 54116361

IUPAC4-(morpholine-4-carbothioyldisulfanyl)butylsulfanyl morpholine-4-carbodithioate
SMILESS=C(SSCCCCSSC(=S)N1CCOCC1)N1CCOCC1
InChIInChI=1S/C14H24N2O2S6/c19-13(15-3-7-17-8-4-15)23-21-11-1-2-12-22-24-14(20)16-5-9-18-10-6-16/h1-12H2
InChIKeyNKPUWRRFLMRPSM-UHFFFAOYSA-N
MW444.76 g/mol
LogP3.76
Rot. Bonds7

About 4-(morpholine-4-carbothioyldisulfanyl)butylsulfanyl morpholine-4-carbodithioate

4-(morpholine-4-carbothioyldisulfanyl)butylsulfanyl morpholine-4-carbodithioate (PubChem CID 54116361) has the molecular formula C14H24N2O2S6 and a molecular weight of 444.76 g/mol. Its IUPAC name is 4-(morpholine-4-carbothioyldisulfanyl)butylsulfanyl morpholine-4-carbodithioate.

Molecular Properties

Compound Name4-(morpholine-4-carbothioyldisulfanyl)butylsulfanyl morpholine-4-carbodithioate
PubChem CID54116361
Molecular FormulaC14H24N2O2S6
Molecular Weight444.76 g/mol
Exact Mass444.02
IUPAC Name4-(morpholine-4-carbothioyldisulfanyl)butylsulfanyl morpholine-4-carbodithioate
SMILESS=C(SSCCCCSSC(=S)N1CCOCC1)N1CCOCC1
InChIInChI=1S/C14H24N2O2S6/c19-13(15-3-7-17-8-4-15)23-21-11-1-2-12-22-24-14(20)16-5-9-18-10-6-16/h1-12H2
InChIKeyNKPUWRRFLMRPSM-UHFFFAOYSA-N
XLogP3.76
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.76
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl morpholine-4-carbodithioate
CID 5043631
2-hydroxyethylsulfanyl pyrrolidine-1-carbodithioate
CID 122384090
[2-hydroxy-3-(morpholine-4-carbothioylsulfanyl)propyl] morpholine-4-carbodithioate
CID 10738700
methyl 3-(morpholine-4-carbothioylsulfanyl)propanoate
CID 3421253
2-methylsulfanylethylsulfanyl piperazine-1-carbodithioate
CID 134988353
ethane;1-morpholin-4-ylethanethione
CID 142226083
(3-morpholin-4-yl-3-oxopropyl) pyrrolidine-1-carbodithioate
CID 7342265
1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbodithioic acid
CID 11187568
CID 177489628
CID 177489628
2-morpholin-4-ylethyl piperazine-1-carbodithioate
CID 125486501
1,4,7-trioxa-10-azacyclododecane-10-carbodithioate
CID 58922118
(2S)-2-(morpholine-4-carbothioylsulfanyl)propanoate
CID 6937490

Frequently Asked Questions

What is the IUPAC name of 4-(morpholine-4-carbothioyldisulfanyl)butylsulfanyl morpholine-4-carbodithioate?
The IUPAC name of 4-(morpholine-4-carbothioyldisulfanyl)butylsulfanyl morpholine-4-carbodithioate (CID 54116361) is 4-(morpholine-4-carbothioyldisulfanyl)butylsulfanyl morpholine-4-carbodithioate.
What is the SMILES notation for 4-(morpholine-4-carbothioyldisulfanyl)butylsulfanyl morpholine-4-carbodithioate?
The canonical SMILES for 4-(morpholine-4-carbothioyldisulfanyl)butylsulfanyl morpholine-4-carbodithioate is S=C(SSCCCCSSC(=S)N1CCOCC1)N1CCOCC1.
What is the InChIKey of 4-(morpholine-4-carbothioyldisulfanyl)butylsulfanyl morpholine-4-carbodithioate?
The InChIKey is NKPUWRRFLMRPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2S6/c19-13(15-3-7-17-8-4-15)23-21-11-1-2-12-22-24-14(20)16-5-9-18-10-6-16/h1-12H2.
What are the key properties of 4-(morpholine-4-carbothioyldisulfanyl)butylsulfanyl morpholine-4-carbodithioate?
4-(morpholine-4-carbothioyldisulfanyl)butylsulfanyl morpholine-4-carbodithioate has a molecular weight of 444.76 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(morpholine-4-carbothioyldisulfanyl)butylsulfanyl morpholine-4-carbodithioate is sourced from PubChem (CID 54116361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).