1-(1,2-dimethylthiophen-1-ium-3-yl)-2-morpholin-4-ylpropan-1-one

C13H20NO2S+ — CID 172750766

IUPAC1-(1,2-dimethylthiophen-1-ium-3-yl)-2-morpholin-4-ylpropan-1-one
SMILESCc1c(C(=O)C(C)N2CCOCC2)cc[s+]1C
InChIInChI=1S/C13H20NO2S/c1-10(14-5-7-16-8-6-14)13(15)12-4-9-17(3)11(12)2/h4,9-10H,5-8H2,1-3H3/q+1
InChIKeyKIMBFCKYPWLAOQ-UHFFFAOYSA-N
MW254.37 g/mol
LogP2.18
Rot. Bonds3

About 1-(1,2-dimethylthiophen-1-ium-3-yl)-2-morpholin-4-ylpropan-1-one

1-(1,2-dimethylthiophen-1-ium-3-yl)-2-morpholin-4-ylpropan-1-one (PubChem CID 172750766) has the molecular formula C13H20NO2S+ and a molecular weight of 254.37 g/mol. Its IUPAC name is 1-(1,2-dimethylthiophen-1-ium-3-yl)-2-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name1-(1,2-dimethylthiophen-1-ium-3-yl)-2-morpholin-4-ylpropan-1-one
PubChem CID172750766
Molecular FormulaC13H20NO2S+
Molecular Weight254.37 g/mol
Exact Mass254.12
IUPAC Name1-(1,2-dimethylthiophen-1-ium-3-yl)-2-morpholin-4-ylpropan-1-one
SMILESCc1c(C(=O)C(C)N2CCOCC2)cc[s+]1C
InChIInChI=1S/C13H20NO2S/c1-10(14-5-7-16-8-6-14)13(15)12-4-9-17(3)11(12)2/h4,9-10H,5-8H2,1-3H3/q+1
InChIKeyKIMBFCKYPWLAOQ-UHFFFAOYSA-N
XLogP2.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2-dimethylthiophen-1-ium-3-yl)-2-morpholin-4-ylpropan-1-one?
The IUPAC name of 1-(1,2-dimethylthiophen-1-ium-3-yl)-2-morpholin-4-ylpropan-1-one (CID 172750766) is 1-(1,2-dimethylthiophen-1-ium-3-yl)-2-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 1-(1,2-dimethylthiophen-1-ium-3-yl)-2-morpholin-4-ylpropan-1-one?
The canonical SMILES for 1-(1,2-dimethylthiophen-1-ium-3-yl)-2-morpholin-4-ylpropan-1-one is Cc1c(C(=O)C(C)N2CCOCC2)cc[s+]1C.
What is the InChIKey of 1-(1,2-dimethylthiophen-1-ium-3-yl)-2-morpholin-4-ylpropan-1-one?
The InChIKey is KIMBFCKYPWLAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20NO2S/c1-10(14-5-7-16-8-6-14)13(15)12-4-9-17(3)11(12)2/h4,9-10H,5-8H2,1-3H3/q+1.
What are the key properties of 1-(1,2-dimethylthiophen-1-ium-3-yl)-2-morpholin-4-ylpropan-1-one?
1-(1,2-dimethylthiophen-1-ium-3-yl)-2-morpholin-4-ylpropan-1-one has a molecular weight of 254.37 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-dimethylthiophen-1-ium-3-yl)-2-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 172750766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).