[2,2-dimethyl-3,3,3-tris(morpholine-2-carbothioyldisulfanyl)propyl]sulfanyl morpholine-2-carbodithioate

C25H40N4O4S12 — CID 88840604

IUPAC[2,2-dimethyl-3,3,3-tris(morpholine-2-carbothioyldisulfanyl)propyl]sulfanyl morpholine-2-carbodithioate
SMILESCC(C)(CSSC(=S)C1CNCCO1)C(SSC(=S)C1CNCCO1)(SSC(=S)C1CNCCO1)SSC(=S)C1CNCCO1
InChIInChI=1S/C25H40N4O4S12/c1-24(2,15-38-39-20(34)16-11-26-3-7-30-16)25(43-40-21(35)17-12-27-4-8-31-17,44-41-22(36)18-13-28-5-9-32-18)45-42-23(37)19-14-29-6-10-33-19/h16-19,26-29H,3-15H2,1-2H3
InChIKeyHYRLWZJHYBQHQL-UHFFFAOYSA-N
MW845.42 g/mol
LogP5.46
Rot. Bonds14

About [2,2-dimethyl-3,3,3-tris(morpholine-2-carbothioyldisulfanyl)propyl]sulfanyl morpholine-2-carbodithioate

[2,2-dimethyl-3,3,3-tris(morpholine-2-carbothioyldisulfanyl)propyl]sulfanyl morpholine-2-carbodithioate (PubChem CID 88840604) has the molecular formula C25H40N4O4S12 and a molecular weight of 845.42 g/mol. Its IUPAC name is [2,2-dimethyl-3,3,3-tris(morpholine-2-carbothioyldisulfanyl)propyl]sulfanyl morpholine-2-carbodithioate.

Molecular Properties

Compound Name[2,2-dimethyl-3,3,3-tris(morpholine-2-carbothioyldisulfanyl)propyl]sulfanyl morpholine-2-carbodithioate
PubChem CID88840604
Molecular FormulaC25H40N4O4S12
Molecular Weight845.42 g/mol
Exact Mass843.97
IUPAC Name[2,2-dimethyl-3,3,3-tris(morpholine-2-carbothioyldisulfanyl)propyl]sulfanyl morpholine-2-carbodithioate
SMILESCC(C)(CSSC(=S)C1CNCCO1)C(SSC(=S)C1CNCCO1)(SSC(=S)C1CNCCO1)SSC(=S)C1CNCCO1
InChIInChI=1S/C25H40N4O4S12/c1-24(2,15-38-39-20(34)16-11-26-3-7-30-16)25(43-40-21(35)17-12-27-4-8-31-17,44-41-22(36)18-13-28-5-9-32-18)45-42-23(37)19-14-29-6-10-33-19/h16-19,26-29H,3-15H2,1-2H3
InChIKeyHYRLWZJHYBQHQL-UHFFFAOYSA-N
XLogP5.46
TPSA85.04 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.42
LogP ≤ 55.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

morpholine-2-carbothioylsulfanyl morpholine-2-carbodithioate
CID 14934764
[4-(morpholine-2-carbothioyldisulfanyl)phenyl]sulfanyl morpholine-2-carbodithioate
CID 88839027
[1-(morpholine-2-carbothioyldisulfanyl)cyclohexyl]sulfanyl morpholine-2-carbodithioate
CID 88840092
2-prop-1-en-2-ylmorpholine;hydrochloride
CID 154577477
ethane;1-morpholin-2-ylethanone
CID 143224838
ethane;morpholine-2-carboxylic acid
CID 170608685
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]morpholine-2-carboxamide
CID 107865565
2-hex-3-en-3-ylmorpholine
CID 68590552
2-morpholin-2-ylpropan-2-ol
CID 83618264
(2R)-morpholine-2-carboxamide
CID 51600069
N-(4-hydroxy-2,2-dimethylbutyl)morpholine-2-carboxamide
CID 106147940
ethyl morpholine-2-carboxylate;dihydrochloride
CID 127258967

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3,3,3-tris(morpholine-2-carbothioyldisulfanyl)propyl]sulfanyl morpholine-2-carbodithioate?
The IUPAC name of [2,2-dimethyl-3,3,3-tris(morpholine-2-carbothioyldisulfanyl)propyl]sulfanyl morpholine-2-carbodithioate (CID 88840604) is [2,2-dimethyl-3,3,3-tris(morpholine-2-carbothioyldisulfanyl)propyl]sulfanyl morpholine-2-carbodithioate.
What is the SMILES notation for [2,2-dimethyl-3,3,3-tris(morpholine-2-carbothioyldisulfanyl)propyl]sulfanyl morpholine-2-carbodithioate?
The canonical SMILES for [2,2-dimethyl-3,3,3-tris(morpholine-2-carbothioyldisulfanyl)propyl]sulfanyl morpholine-2-carbodithioate is CC(C)(CSSC(=S)C1CNCCO1)C(SSC(=S)C1CNCCO1)(SSC(=S)C1CNCCO1)SSC(=S)C1CNCCO1.
What is the InChIKey of [2,2-dimethyl-3,3,3-tris(morpholine-2-carbothioyldisulfanyl)propyl]sulfanyl morpholine-2-carbodithioate?
The InChIKey is HYRLWZJHYBQHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O4S12/c1-24(2,15-38-39-20(34)16-11-26-3-7-30-16)25(43-40-21(35)17-12-27-4-8-31-17,44-41-22(36)18-13-28-5-9-32-18)45-42-23(37)19-14-29-6-10-33-19/h16-19,26-29H,3-15H2,1-2H3.
What are the key properties of [2,2-dimethyl-3,3,3-tris(morpholine-2-carbothioyldisulfanyl)propyl]sulfanyl morpholine-2-carbodithioate?
[2,2-dimethyl-3,3,3-tris(morpholine-2-carbothioyldisulfanyl)propyl]sulfanyl morpholine-2-carbodithioate has a molecular weight of 845.42 g/mol, XLogP of 5.46, 14 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3,3,3-tris(morpholine-2-carbothioyldisulfanyl)propyl]sulfanyl morpholine-2-carbodithioate is sourced from PubChem (CID 88840604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).