S-(4-methylphenyl) morpholine-4-carbothioate

C12H15NO2S — CID 2746758

IUPACS-(4-methylphenyl) morpholine-4-carbothioate
SMILESCc1ccc(SC(=O)N2CCOCC2)cc1
InChIInChI=1S/C12H15NO2S/c1-10-2-4-11(5-3-10)16-12(14)13-6-8-15-9-7-13/h2-5H,6-9H2,1H3
InChIKeyZXCFBGSUHBTPKS-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.54
Rot. Bonds1

About S-(4-methylphenyl) morpholine-4-carbothioate

S-(4-methylphenyl) morpholine-4-carbothioate (PubChem CID 2746758) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is S-(4-methylphenyl) morpholine-4-carbothioate.

Molecular Properties

Compound NameS-(4-methylphenyl) morpholine-4-carbothioate
PubChem CID2746758
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC NameS-(4-methylphenyl) morpholine-4-carbothioate
SMILESCc1ccc(SC(=O)N2CCOCC2)cc1
InChIInChI=1S/C12H15NO2S/c1-10-2-4-11(5-3-10)16-12(14)13-6-8-15-9-7-13/h2-5H,6-9H2,1H3
InChIKeyZXCFBGSUHBTPKS-UHFFFAOYSA-N
XLogP2.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(4-methylphenyl) morpholine-4-carbothioate?
The IUPAC name of S-(4-methylphenyl) morpholine-4-carbothioate (CID 2746758) is S-(4-methylphenyl) morpholine-4-carbothioate.
What is the SMILES notation for S-(4-methylphenyl) morpholine-4-carbothioate?
The canonical SMILES for S-(4-methylphenyl) morpholine-4-carbothioate is Cc1ccc(SC(=O)N2CCOCC2)cc1.
What is the InChIKey of S-(4-methylphenyl) morpholine-4-carbothioate?
The InChIKey is ZXCFBGSUHBTPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-10-2-4-11(5-3-10)16-12(14)13-6-8-15-9-7-13/h2-5H,6-9H2,1H3.
What are the key properties of S-(4-methylphenyl) morpholine-4-carbothioate?
S-(4-methylphenyl) morpholine-4-carbothioate has a molecular weight of 237.32 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) morpholine-4-carbothioate is sourced from PubChem (CID 2746758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).