methyl-[4-(2-methyl-2-morpholin-4-ylpropanoyl)cyclohexa-2,4-dien-1-ylidene]sulfanium

C15H22NO2S+ — CID 172690784

IUPACmethyl-[4-(2-methyl-2-morpholin-4-ylpropanoyl)cyclohexa-2,4-dien-1-ylidene]sulfanium
SMILESC/[S+]=C1/C=CC(C(=O)C(C)(C)N2CCOCC2)=CC1
InChIInChI=1S/C15H22NO2S/c1-15(2,16-8-10-18-11-9-16)14(17)12-4-6-13(19-3)7-5-12/h4-6H,7-11H2,1-3H3/q+1
InChIKeyBQMOVSZLWZTNJD-UHFFFAOYSA-N
MW280.41 g/mol
LogP1.44
Rot. Bonds3

About methyl-[4-(2-methyl-2-morpholin-4-ylpropanoyl)cyclohexa-2,4-dien-1-ylidene]sulfanium

methyl-[4-(2-methyl-2-morpholin-4-ylpropanoyl)cyclohexa-2,4-dien-1-ylidene]sulfanium (PubChem CID 172690784) has the molecular formula C15H22NO2S+ and a molecular weight of 280.41 g/mol. Its IUPAC name is methyl-[4-(2-methyl-2-morpholin-4-ylpropanoyl)cyclohexa-2,4-dien-1-ylidene]sulfanium.

Molecular Properties

Compound Namemethyl-[4-(2-methyl-2-morpholin-4-ylpropanoyl)cyclohexa-2,4-dien-1-ylidene]sulfanium
PubChem CID172690784
Molecular FormulaC15H22NO2S+
Molecular Weight280.41 g/mol
Exact Mass280.14
IUPAC Namemethyl-[4-(2-methyl-2-morpholin-4-ylpropanoyl)cyclohexa-2,4-dien-1-ylidene]sulfanium
SMILESC/[S+]=C1/C=CC(C(=O)C(C)(C)N2CCOCC2)=CC1
InChIInChI=1S/C15H22NO2S/c1-15(2,16-8-10-18-11-9-16)14(17)12-4-6-13(19-3)7-5-12/h4-6H,7-11H2,1-3H3/q+1
InChIKeyBQMOVSZLWZTNJD-UHFFFAOYSA-N
XLogP1.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(4-methyl-2H-thiopyran-6-yl)-2-morpholin-4-ylpropan-1-one
CID 22182129
6-Methyl-4-methylsulfanyl-6-morpholin-4-ylcyclohexa-2,4-dien-1-one
CID 66775286
2-Methyl-1-(4-methylsulfanylcyclohexa-1,3-dien-1-yl)-2-morpholin-4-ylpropan-1-one
CID 68208598
2-Methyl-1-(4-methyl-6-sulfanylidenecyclohexa-1,3-dien-1-yl)-2-morpholin-4-ylpropan-1-one
CID 87109256
(Z,4E)-4-ethylidene-2-methyl-7-methylsulfanyl-2-morpholin-4-yloct-5-en-3-one
CID 88905677
(4E)-2-methyl-2-morpholin-4-yl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-one
CID 88961030
2-Methyl-1-(4-methylidenecyclohexa-1,5-dien-1-yl)-2-morpholin-4-ylpropan-1-one
CID 117845095
2-Methyl-1-(1-methylsulfanylcyclohexa-2,4-dien-1-yl)-2-morpholin-4-ylpropan-1-one
CID 139785064
ethane;(4E,5Z)-2-methyl-2-morpholin-4-yl-4-prop-2-enylideneocta-5,7-dien-3-one
CID 144803146
ethane;(4E)-2-methyl-2-morpholin-4-yl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-one
CID 144896585
1-(4-Methyl-4-methylsulfanylcyclohexa-1,5-dien-1-yl)-2-morpholin-4-ylpropan-1-one
CID 152646628
1-(1,2-Dimethylthiophen-1-ium-3-yl)-2-morpholin-4-ylpropan-1-one
CID 172750766

Frequently Asked Questions

What is the IUPAC name of methyl-[4-(2-methyl-2-morpholin-4-ylpropanoyl)cyclohexa-2,4-dien-1-ylidene]sulfanium?
The IUPAC name of methyl-[4-(2-methyl-2-morpholin-4-ylpropanoyl)cyclohexa-2,4-dien-1-ylidene]sulfanium (CID 172690784) is methyl-[4-(2-methyl-2-morpholin-4-ylpropanoyl)cyclohexa-2,4-dien-1-ylidene]sulfanium.
What is the SMILES notation for methyl-[4-(2-methyl-2-morpholin-4-ylpropanoyl)cyclohexa-2,4-dien-1-ylidene]sulfanium?
The canonical SMILES for methyl-[4-(2-methyl-2-morpholin-4-ylpropanoyl)cyclohexa-2,4-dien-1-ylidene]sulfanium is C/[S+]=C1/C=CC(C(=O)C(C)(C)N2CCOCC2)=CC1.
What is the InChIKey of methyl-[4-(2-methyl-2-morpholin-4-ylpropanoyl)cyclohexa-2,4-dien-1-ylidene]sulfanium?
The InChIKey is BQMOVSZLWZTNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22NO2S/c1-15(2,16-8-10-18-11-9-16)14(17)12-4-6-13(19-3)7-5-12/h4-6H,7-11H2,1-3H3/q+1.
What are the key properties of methyl-[4-(2-methyl-2-morpholin-4-ylpropanoyl)cyclohexa-2,4-dien-1-ylidene]sulfanium?
methyl-[4-(2-methyl-2-morpholin-4-ylpropanoyl)cyclohexa-2,4-dien-1-ylidene]sulfanium has a molecular weight of 280.41 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[4-(2-methyl-2-morpholin-4-ylpropanoyl)cyclohexa-2,4-dien-1-ylidene]sulfanium is sourced from PubChem (CID 172690784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).