2-methyl-1-(4-methyl-6-sulfanylidenecyclohexa-1,3-dien-1-yl)-2-morpholin-4-ylpropan-1-one

C15H21NO2S — CID 87109256

IUPAC2-methyl-1-(4-methyl-6-sulfanylidenecyclohexa-1,3-dien-1-yl)-2-morpholin-4-ylpropan-1-one
SMILESCC1=CC=C(C(=O)C(C)(C)N2CCOCC2)C(=S)C1
InChIInChI=1S/C15H21NO2S/c1-11-4-5-12(13(19)10-11)14(17)15(2,3)16-6-8-18-9-7-16/h4-5H,6-10H2,1-3H3
InChIKeyACHYIIRKVHGYOJ-UHFFFAOYSA-N
MW279.40 g/mol
LogP2.31
Rot. Bonds3

About 2-methyl-1-(4-methyl-6-sulfanylidenecyclohexa-1,3-dien-1-yl)-2-morpholin-4-ylpropan-1-one

2-methyl-1-(4-methyl-6-sulfanylidenecyclohexa-1,3-dien-1-yl)-2-morpholin-4-ylpropan-1-one (PubChem CID 87109256) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 2-methyl-1-(4-methyl-6-sulfanylidenecyclohexa-1,3-dien-1-yl)-2-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name2-methyl-1-(4-methyl-6-sulfanylidenecyclohexa-1,3-dien-1-yl)-2-morpholin-4-ylpropan-1-one
PubChem CID87109256
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name2-methyl-1-(4-methyl-6-sulfanylidenecyclohexa-1,3-dien-1-yl)-2-morpholin-4-ylpropan-1-one
SMILESCC1=CC=C(C(=O)C(C)(C)N2CCOCC2)C(=S)C1
InChIInChI=1S/C15H21NO2S/c1-11-4-5-12(13(19)10-11)14(17)15(2,3)16-6-8-18-9-7-16/h4-5H,6-10H2,1-3H3
InChIKeyACHYIIRKVHGYOJ-UHFFFAOYSA-N
XLogP2.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methyl-6-sulfanylidenecyclohexa-1,3-dien-1-yl)-2-morpholin-4-ylpropan-1-one?
The IUPAC name of 2-methyl-1-(4-methyl-6-sulfanylidenecyclohexa-1,3-dien-1-yl)-2-morpholin-4-ylpropan-1-one (CID 87109256) is 2-methyl-1-(4-methyl-6-sulfanylidenecyclohexa-1,3-dien-1-yl)-2-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 2-methyl-1-(4-methyl-6-sulfanylidenecyclohexa-1,3-dien-1-yl)-2-morpholin-4-ylpropan-1-one?
The canonical SMILES for 2-methyl-1-(4-methyl-6-sulfanylidenecyclohexa-1,3-dien-1-yl)-2-morpholin-4-ylpropan-1-one is CC1=CC=C(C(=O)C(C)(C)N2CCOCC2)C(=S)C1.
What is the InChIKey of 2-methyl-1-(4-methyl-6-sulfanylidenecyclohexa-1,3-dien-1-yl)-2-morpholin-4-ylpropan-1-one?
The InChIKey is ACHYIIRKVHGYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-11-4-5-12(13(19)10-11)14(17)15(2,3)16-6-8-18-9-7-16/h4-5H,6-10H2,1-3H3.
What are the key properties of 2-methyl-1-(4-methyl-6-sulfanylidenecyclohexa-1,3-dien-1-yl)-2-morpholin-4-ylpropan-1-one?
2-methyl-1-(4-methyl-6-sulfanylidenecyclohexa-1,3-dien-1-yl)-2-morpholin-4-ylpropan-1-one has a molecular weight of 279.40 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methyl-6-sulfanylidenecyclohexa-1,3-dien-1-yl)-2-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 87109256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).