S-(2-morpholin-4-ylacetyl)sulfanyl 2-morpholin-4-ylethanethioate

C12H20N2O4S2 — CID 57225107

IUPACS-(2-morpholin-4-ylacetyl)sulfanyl 2-morpholin-4-ylethanethioate
SMILESO=C(CN1CCOCC1)SSC(=O)CN1CCOCC1
InChIInChI=1S/C12H20N2O4S2/c15-11(9-13-1-5-17-6-2-13)19-20-12(16)10-14-3-7-18-8-4-14/h1-10H2
InChIKeyIVLMNLINDQYVCU-UHFFFAOYSA-N
MW320.44 g/mol
LogP0.09
Rot. Bonds4

About S-(2-morpholin-4-ylacetyl)sulfanyl 2-morpholin-4-ylethanethioate

S-(2-morpholin-4-ylacetyl)sulfanyl 2-morpholin-4-ylethanethioate (PubChem CID 57225107) has the molecular formula C12H20N2O4S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is S-(2-morpholin-4-ylacetyl)sulfanyl 2-morpholin-4-ylethanethioate.

Molecular Properties

Compound NameS-(2-morpholin-4-ylacetyl)sulfanyl 2-morpholin-4-ylethanethioate
PubChem CID57225107
Molecular FormulaC12H20N2O4S2
Molecular Weight320.44 g/mol
Exact Mass320.09
IUPAC NameS-(2-morpholin-4-ylacetyl)sulfanyl 2-morpholin-4-ylethanethioate
SMILESO=C(CN1CCOCC1)SSC(=O)CN1CCOCC1
InChIInChI=1S/C12H20N2O4S2/c15-11(9-13-1-5-17-6-2-13)19-20-12(16)10-14-3-7-18-8-4-14/h1-10H2
InChIKeyIVLMNLINDQYVCU-UHFFFAOYSA-N
XLogP0.09
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2-morpholin-4-ylacetyl)sulfanyl 2-morpholin-4-ylethanethioate?
The IUPAC name of S-(2-morpholin-4-ylacetyl)sulfanyl 2-morpholin-4-ylethanethioate (CID 57225107) is S-(2-morpholin-4-ylacetyl)sulfanyl 2-morpholin-4-ylethanethioate.
What is the SMILES notation for S-(2-morpholin-4-ylacetyl)sulfanyl 2-morpholin-4-ylethanethioate?
The canonical SMILES for S-(2-morpholin-4-ylacetyl)sulfanyl 2-morpholin-4-ylethanethioate is O=C(CN1CCOCC1)SSC(=O)CN1CCOCC1.
What is the InChIKey of S-(2-morpholin-4-ylacetyl)sulfanyl 2-morpholin-4-ylethanethioate?
The InChIKey is IVLMNLINDQYVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S2/c15-11(9-13-1-5-17-6-2-13)19-20-12(16)10-14-3-7-18-8-4-14/h1-10H2.
What are the key properties of S-(2-morpholin-4-ylacetyl)sulfanyl 2-morpholin-4-ylethanethioate?
S-(2-morpholin-4-ylacetyl)sulfanyl 2-morpholin-4-ylethanethioate has a molecular weight of 320.44 g/mol, XLogP of 0.09, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-morpholin-4-ylacetyl)sulfanyl 2-morpholin-4-ylethanethioate is sourced from PubChem (CID 57225107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).