phenacyl thiomorpholine-4-carbodithioate

C13H15NOS3 — CID 744440

IUPACphenacyl thiomorpholine-4-carbodithioate
SMILESO=C(CSC(=S)N1CCSCC1)c1ccccc1
InChIInChI=1S/C13H15NOS3/c15-12(11-4-2-1-3-5-11)10-18-13(16)14-6-8-17-9-7-14/h1-5H,6-10H2
InChIKeyUCYDMBBHUZZDJV-UHFFFAOYSA-N
MW297.47 g/mol
LogP2.94
Rot. Bonds3

About phenacyl thiomorpholine-4-carbodithioate

phenacyl thiomorpholine-4-carbodithioate (PubChem CID 744440) has the molecular formula C13H15NOS3 and a molecular weight of 297.47 g/mol. Its IUPAC name is phenacyl thiomorpholine-4-carbodithioate.

Molecular Properties

Compound Namephenacyl thiomorpholine-4-carbodithioate
PubChem CID744440
Molecular FormulaC13H15NOS3
Molecular Weight297.47 g/mol
Exact Mass297.03
IUPAC Namephenacyl thiomorpholine-4-carbodithioate
SMILESO=C(CSC(=S)N1CCSCC1)c1ccccc1
InChIInChI=1S/C13H15NOS3/c15-12(11-4-2-1-3-5-11)10-18-13(16)14-6-8-17-9-7-14/h1-5H,6-10H2
InChIKeyUCYDMBBHUZZDJV-UHFFFAOYSA-N
XLogP2.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.47
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenacyl thiomorpholine-4-carbodithioate?
The IUPAC name of phenacyl thiomorpholine-4-carbodithioate (CID 744440) is phenacyl thiomorpholine-4-carbodithioate.
What is the SMILES notation for phenacyl thiomorpholine-4-carbodithioate?
The canonical SMILES for phenacyl thiomorpholine-4-carbodithioate is O=C(CSC(=S)N1CCSCC1)c1ccccc1.
What is the InChIKey of phenacyl thiomorpholine-4-carbodithioate?
The InChIKey is UCYDMBBHUZZDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS3/c15-12(11-4-2-1-3-5-11)10-18-13(16)14-6-8-17-9-7-14/h1-5H,6-10H2.
What are the key properties of phenacyl thiomorpholine-4-carbodithioate?
phenacyl thiomorpholine-4-carbodithioate has a molecular weight of 297.47 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl thiomorpholine-4-carbodithioate is sourced from PubChem (CID 744440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).