[4-(morpholine-2-carbothioyldisulfanyl)phenyl]sulfanyl morpholine-2-carbodithioate

C16H20N2O2S6 — CID 88839027

IUPAC[4-(morpholine-2-carbothioyldisulfanyl)phenyl]sulfanyl morpholine-2-carbodithioate
SMILESS=C(SSc1ccc(SSC(=S)C2CNCCO2)cc1)C1CNCCO1
InChIInChI=1S/C16H20N2O2S6/c21-15(13-9-17-5-7-19-13)25-23-11-1-2-12(4-3-11)24-26-16(22)14-10-18-6-8-20-14/h1-4,13-14,17-18H,5-10H2
InChIKeyMBABOJROBTVXTH-UHFFFAOYSA-N
MW464.75 g/mol
LogP3.80
Rot. Bonds6

About [4-(morpholine-2-carbothioyldisulfanyl)phenyl]sulfanyl morpholine-2-carbodithioate

[4-(morpholine-2-carbothioyldisulfanyl)phenyl]sulfanyl morpholine-2-carbodithioate (PubChem CID 88839027) has the molecular formula C16H20N2O2S6 and a molecular weight of 464.75 g/mol. Its IUPAC name is [4-(morpholine-2-carbothioyldisulfanyl)phenyl]sulfanyl morpholine-2-carbodithioate.

Molecular Properties

Compound Name[4-(morpholine-2-carbothioyldisulfanyl)phenyl]sulfanyl morpholine-2-carbodithioate
PubChem CID88839027
Molecular FormulaC16H20N2O2S6
Molecular Weight464.75 g/mol
Exact Mass463.98
IUPAC Name[4-(morpholine-2-carbothioyldisulfanyl)phenyl]sulfanyl morpholine-2-carbodithioate
SMILESS=C(SSc1ccc(SSC(=S)C2CNCCO2)cc1)C1CNCCO1
InChIInChI=1S/C16H20N2O2S6/c21-15(13-9-17-5-7-19-13)25-23-11-1-2-12(4-3-11)24-26-16(22)14-10-18-6-8-20-14/h1-4,13-14,17-18H,5-10H2
InChIKeyMBABOJROBTVXTH-UHFFFAOYSA-N
XLogP3.80
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.75
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

morpholine-2-carbothioylsulfanyl morpholine-2-carbodithioate
CID 14934764
[1-(morpholine-2-carbothioyldisulfanyl)cyclohexyl]sulfanyl morpholine-2-carbodithioate
CID 88840092
[2,2-dimethyl-3,3,3-tris(morpholine-2-carbothioyldisulfanyl)propyl]sulfanyl morpholine-2-carbodithioate
CID 88840604
(2R)-morpholine-2-carboxamide
CID 51600069
2-prop-1-en-2-ylmorpholine;hydrochloride
CID 154577477
ethane;1-morpholin-2-ylethanone
CID 143224838
ethane;morpholine-2-carboxylic acid
CID 170608685
(2-methylphenyl)-morpholin-2-ylmethanone
CID 84673271
2-(4-hydroxyphenyl)-1-morpholin-2-ylethanone
CID 116561735
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]morpholine-2-carboxamide
CID 119700062
2-(furan-2-yl)-1-morpholin-2-ylethanone
CID 116561702
(3-bromofuran-2-yl)-morpholin-2-ylmethanone
CID 116561685

Frequently Asked Questions

What is the IUPAC name of [4-(morpholine-2-carbothioyldisulfanyl)phenyl]sulfanyl morpholine-2-carbodithioate?
The IUPAC name of [4-(morpholine-2-carbothioyldisulfanyl)phenyl]sulfanyl morpholine-2-carbodithioate (CID 88839027) is [4-(morpholine-2-carbothioyldisulfanyl)phenyl]sulfanyl morpholine-2-carbodithioate.
What is the SMILES notation for [4-(morpholine-2-carbothioyldisulfanyl)phenyl]sulfanyl morpholine-2-carbodithioate?
The canonical SMILES for [4-(morpholine-2-carbothioyldisulfanyl)phenyl]sulfanyl morpholine-2-carbodithioate is S=C(SSc1ccc(SSC(=S)C2CNCCO2)cc1)C1CNCCO1.
What is the InChIKey of [4-(morpholine-2-carbothioyldisulfanyl)phenyl]sulfanyl morpholine-2-carbodithioate?
The InChIKey is MBABOJROBTVXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S6/c21-15(13-9-17-5-7-19-13)25-23-11-1-2-12(4-3-11)24-26-16(22)14-10-18-6-8-20-14/h1-4,13-14,17-18H,5-10H2.
What are the key properties of [4-(morpholine-2-carbothioyldisulfanyl)phenyl]sulfanyl morpholine-2-carbodithioate?
[4-(morpholine-2-carbothioyldisulfanyl)phenyl]sulfanyl morpholine-2-carbodithioate has a molecular weight of 464.75 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(morpholine-2-carbothioyldisulfanyl)phenyl]sulfanyl morpholine-2-carbodithioate is sourced from PubChem (CID 88839027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).