[1-(morpholine-2-carbothioyldisulfanyl)cyclohexyl]sulfanyl morpholine-2-carbodithioate

C16H26N2O2S6 — CID 88840092

IUPAC[1-(morpholine-2-carbothioyldisulfanyl)cyclohexyl]sulfanyl morpholine-2-carbodithioate
SMILESS=C(SSC1(SSC(=S)C2CNCCO2)CCCCC1)C1CNCCO1
InChIInChI=1S/C16H26N2O2S6/c21-14(12-10-17-6-8-19-12)23-25-16(4-2-1-3-5-16)26-24-15(22)13-11-18-7-9-20-13/h12-13,17-18H,1-11H2
InChIKeyTYNILHMGMRRBPK-UHFFFAOYSA-N
MW470.80 g/mol
LogP4.04
Rot. Bonds6

About [1-(morpholine-2-carbothioyldisulfanyl)cyclohexyl]sulfanyl morpholine-2-carbodithioate

[1-(morpholine-2-carbothioyldisulfanyl)cyclohexyl]sulfanyl morpholine-2-carbodithioate (PubChem CID 88840092) has the molecular formula C16H26N2O2S6 and a molecular weight of 470.80 g/mol. Its IUPAC name is [1-(morpholine-2-carbothioyldisulfanyl)cyclohexyl]sulfanyl morpholine-2-carbodithioate.

Molecular Properties

Compound Name[1-(morpholine-2-carbothioyldisulfanyl)cyclohexyl]sulfanyl morpholine-2-carbodithioate
PubChem CID88840092
Molecular FormulaC16H26N2O2S6
Molecular Weight470.80 g/mol
Exact Mass470.03
IUPAC Name[1-(morpholine-2-carbothioyldisulfanyl)cyclohexyl]sulfanyl morpholine-2-carbodithioate
SMILESS=C(SSC1(SSC(=S)C2CNCCO2)CCCCC1)C1CNCCO1
InChIInChI=1S/C16H26N2O2S6/c21-14(12-10-17-6-8-19-12)23-25-16(4-2-1-3-5-16)26-24-15(22)13-11-18-7-9-20-13/h12-13,17-18H,1-11H2
InChIKeyTYNILHMGMRRBPK-UHFFFAOYSA-N
XLogP4.04
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.80
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of [1-(morpholine-2-carbothioyldisulfanyl)cyclohexyl]sulfanyl morpholine-2-carbodithioate?
The IUPAC name of [1-(morpholine-2-carbothioyldisulfanyl)cyclohexyl]sulfanyl morpholine-2-carbodithioate (CID 88840092) is [1-(morpholine-2-carbothioyldisulfanyl)cyclohexyl]sulfanyl morpholine-2-carbodithioate.
What is the SMILES notation for [1-(morpholine-2-carbothioyldisulfanyl)cyclohexyl]sulfanyl morpholine-2-carbodithioate?
The canonical SMILES for [1-(morpholine-2-carbothioyldisulfanyl)cyclohexyl]sulfanyl morpholine-2-carbodithioate is S=C(SSC1(SSC(=S)C2CNCCO2)CCCCC1)C1CNCCO1.
What is the InChIKey of [1-(morpholine-2-carbothioyldisulfanyl)cyclohexyl]sulfanyl morpholine-2-carbodithioate?
The InChIKey is TYNILHMGMRRBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S6/c21-14(12-10-17-6-8-19-12)23-25-16(4-2-1-3-5-16)26-24-15(22)13-11-18-7-9-20-13/h12-13,17-18H,1-11H2.
What are the key properties of [1-(morpholine-2-carbothioyldisulfanyl)cyclohexyl]sulfanyl morpholine-2-carbodithioate?
[1-(morpholine-2-carbothioyldisulfanyl)cyclohexyl]sulfanyl morpholine-2-carbodithioate has a molecular weight of 470.80 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(morpholine-2-carbothioyldisulfanyl)cyclohexyl]sulfanyl morpholine-2-carbodithioate is sourced from PubChem (CID 88840092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).