1-thiomorpholin-3-ylnonan-2-one

C13H25NOS — CID 116586482

IUPAC1-thiomorpholin-3-ylnonan-2-one
SMILESCCCCCCCC(=O)CC1CSCCN1
InChIInChI=1S/C13H25NOS/c1-2-3-4-5-6-7-13(15)10-12-11-16-9-8-14-12/h12,14H,2-11H2,1H3
InChIKeySSUITQUTXBFZNX-UHFFFAOYSA-N
MW243.42 g/mol
LogP3.01
Rot. Bonds8

About 1-thiomorpholin-3-ylnonan-2-one

1-thiomorpholin-3-ylnonan-2-one (PubChem CID 116586482) has the molecular formula C13H25NOS and a molecular weight of 243.42 g/mol. Its IUPAC name is 1-thiomorpholin-3-ylnonan-2-one.

Molecular Properties

Compound Name1-thiomorpholin-3-ylnonan-2-one
PubChem CID116586482
Molecular FormulaC13H25NOS
Molecular Weight243.42 g/mol
Exact Mass243.17
IUPAC Name1-thiomorpholin-3-ylnonan-2-one
SMILESCCCCCCCC(=O)CC1CSCCN1
InChIInChI=1S/C13H25NOS/c1-2-3-4-5-6-7-13(15)10-12-11-16-9-8-14-12/h12,14H,2-11H2,1H3
InChIKeySSUITQUTXBFZNX-UHFFFAOYSA-N
XLogP3.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.42
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-thiomorpholin-3-ylnonan-2-one?
The IUPAC name of 1-thiomorpholin-3-ylnonan-2-one (CID 116586482) is 1-thiomorpholin-3-ylnonan-2-one.
What is the SMILES notation for 1-thiomorpholin-3-ylnonan-2-one?
The canonical SMILES for 1-thiomorpholin-3-ylnonan-2-one is CCCCCCCC(=O)CC1CSCCN1.
What is the InChIKey of 1-thiomorpholin-3-ylnonan-2-one?
The InChIKey is SSUITQUTXBFZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NOS/c1-2-3-4-5-6-7-13(15)10-12-11-16-9-8-14-12/h12,14H,2-11H2,1H3.
What are the key properties of 1-thiomorpholin-3-ylnonan-2-one?
1-thiomorpholin-3-ylnonan-2-one has a molecular weight of 243.42 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiomorpholin-3-ylnonan-2-one is sourced from PubChem (CID 116586482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).