S-ethylsulfanyl morpholine-4-carbothioate

C7H13NO2S2 — CID 88809442

IUPACS-ethylsulfanyl morpholine-4-carbothioate
SMILESCCSSC(=O)N1CCOCC1
InChIInChI=1S/C7H13NO2S2/c1-2-11-12-7(9)8-3-5-10-6-4-8/h2-6H2,1H3
InChIKeyGKFUNXMYACBJFF-UHFFFAOYSA-N
MW207.32 g/mol
LogP1.84
Rot. Bonds2

About S-ethylsulfanyl morpholine-4-carbothioate

S-ethylsulfanyl morpholine-4-carbothioate (PubChem CID 88809442) has the molecular formula C7H13NO2S2 and a molecular weight of 207.32 g/mol. Its IUPAC name is S-ethylsulfanyl morpholine-4-carbothioate.

Molecular Properties

Compound NameS-ethylsulfanyl morpholine-4-carbothioate
PubChem CID88809442
Molecular FormulaC7H13NO2S2
Molecular Weight207.32 g/mol
Exact Mass207.04
IUPAC NameS-ethylsulfanyl morpholine-4-carbothioate
SMILESCCSSC(=O)N1CCOCC1
InChIInChI=1S/C7H13NO2S2/c1-2-11-12-7(9)8-3-5-10-6-4-8/h2-6H2,1H3
InChIKeyGKFUNXMYACBJFF-UHFFFAOYSA-N
XLogP1.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-ethylsulfanyl morpholine-4-carbothioate?
The IUPAC name of S-ethylsulfanyl morpholine-4-carbothioate (CID 88809442) is S-ethylsulfanyl morpholine-4-carbothioate.
What is the SMILES notation for S-ethylsulfanyl morpholine-4-carbothioate?
The canonical SMILES for S-ethylsulfanyl morpholine-4-carbothioate is CCSSC(=O)N1CCOCC1.
What is the InChIKey of S-ethylsulfanyl morpholine-4-carbothioate?
The InChIKey is GKFUNXMYACBJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S2/c1-2-11-12-7(9)8-3-5-10-6-4-8/h2-6H2,1H3.
What are the key properties of S-ethylsulfanyl morpholine-4-carbothioate?
S-ethylsulfanyl morpholine-4-carbothioate has a molecular weight of 207.32 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethylsulfanyl morpholine-4-carbothioate is sourced from PubChem (CID 88809442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).