4-(4-methylphenyl)-5-morpholin-4-yldithiole-3-thione

C14H15NOS3 — CID 71445921

IUPAC4-(4-methylphenyl)-5-morpholin-4-yldithiole-3-thione
SMILESCc1ccc(-c2c(N3CCOCC3)ssc2=S)cc1
InChIInChI=1S/C14H15NOS3/c1-10-2-4-11(5-3-10)12-13(18-19-14(12)17)15-6-8-16-9-7-15/h2-5H,6-9H2,1H3
InChIKeyPRMRXZIPIZHJMM-UHFFFAOYSA-N
MW309.48 g/mol
LogP4.35
Rot. Bonds2

About 4-(4-methylphenyl)-5-morpholin-4-yldithiole-3-thione

4-(4-methylphenyl)-5-morpholin-4-yldithiole-3-thione (PubChem CID 71445921) has the molecular formula C14H15NOS3 and a molecular weight of 309.48 g/mol. Its IUPAC name is 4-(4-methylphenyl)-5-morpholin-4-yldithiole-3-thione.

Molecular Properties

Compound Name4-(4-methylphenyl)-5-morpholin-4-yldithiole-3-thione
PubChem CID71445921
Molecular FormulaC14H15NOS3
Molecular Weight309.48 g/mol
Exact Mass309.03
IUPAC Name4-(4-methylphenyl)-5-morpholin-4-yldithiole-3-thione
SMILESCc1ccc(-c2c(N3CCOCC3)ssc2=S)cc1
InChIInChI=1S/C14H15NOS3/c1-10-2-4-11(5-3-10)12-13(18-19-14(12)17)15-6-8-16-9-7-15/h2-5H,6-9H2,1H3
InChIKeyPRMRXZIPIZHJMM-UHFFFAOYSA-N
XLogP4.35
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-(4-methylphenyl)-5-morpholin-4-yldithiole-3-thione?
The IUPAC name of 4-(4-methylphenyl)-5-morpholin-4-yldithiole-3-thione (CID 71445921) is 4-(4-methylphenyl)-5-morpholin-4-yldithiole-3-thione.
What is the SMILES notation for 4-(4-methylphenyl)-5-morpholin-4-yldithiole-3-thione?
The canonical SMILES for 4-(4-methylphenyl)-5-morpholin-4-yldithiole-3-thione is Cc1ccc(-c2c(N3CCOCC3)ssc2=S)cc1.
What is the InChIKey of 4-(4-methylphenyl)-5-morpholin-4-yldithiole-3-thione?
The InChIKey is PRMRXZIPIZHJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NOS3/c1-10-2-4-11(5-3-10)12-13(18-19-14(12)17)15-6-8-16-9-7-15/h2-5H,6-9H2,1H3.
What are the key properties of 4-(4-methylphenyl)-5-morpholin-4-yldithiole-3-thione?
4-(4-methylphenyl)-5-morpholin-4-yldithiole-3-thione has a molecular weight of 309.48 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-5-morpholin-4-yldithiole-3-thione is sourced from PubChem (CID 71445921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).