5-[(3R)-dithiolan-3-yl]-1-morpholin-4-ylpentan-1-one

C12H21NO2S2 — CID 46194910

IUPAC5-[(3R)-dithiolan-3-yl]-1-morpholin-4-ylpentan-1-one
SMILESO=C(CCCC[C@@H]1CCSS1)N1CCOCC1
InChIInChI=1S/C12H21NO2S2/c14-12(13-6-8-15-9-7-13)4-2-1-3-11-5-10-16-17-11/h11H,1-10H2/t11-/m1/s1
InChIKeyWALUFLUQPVMJTC-LLVKDONJSA-N
MW275.44 g/mol
LogP2.56
Rot. Bonds5

About 5-[(3R)-dithiolan-3-yl]-1-morpholin-4-ylpentan-1-one

5-[(3R)-dithiolan-3-yl]-1-morpholin-4-ylpentan-1-one (PubChem CID 46194910) has the molecular formula C12H21NO2S2 and a molecular weight of 275.44 g/mol. Its IUPAC name is 5-[(3R)-dithiolan-3-yl]-1-morpholin-4-ylpentan-1-one.

Molecular Properties

Compound Name5-[(3R)-dithiolan-3-yl]-1-morpholin-4-ylpentan-1-one
PubChem CID46194910
Molecular FormulaC12H21NO2S2
Molecular Weight275.44 g/mol
Exact Mass275.10
IUPAC Name5-[(3R)-dithiolan-3-yl]-1-morpholin-4-ylpentan-1-one
SMILESO=C(CCCC[C@@H]1CCSS1)N1CCOCC1
InChIInChI=1S/C12H21NO2S2/c14-12(13-6-8-15-9-7-13)4-2-1-3-11-5-10-16-17-11/h11H,1-10H2/t11-/m1/s1
InChIKeyWALUFLUQPVMJTC-LLVKDONJSA-N
XLogP2.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-dithiolan-3-yl]-1-morpholin-4-ylpentan-1-one?
The IUPAC name of 5-[(3R)-dithiolan-3-yl]-1-morpholin-4-ylpentan-1-one (CID 46194910) is 5-[(3R)-dithiolan-3-yl]-1-morpholin-4-ylpentan-1-one.
What is the SMILES notation for 5-[(3R)-dithiolan-3-yl]-1-morpholin-4-ylpentan-1-one?
The canonical SMILES for 5-[(3R)-dithiolan-3-yl]-1-morpholin-4-ylpentan-1-one is O=C(CCCC[C@@H]1CCSS1)N1CCOCC1.
What is the InChIKey of 5-[(3R)-dithiolan-3-yl]-1-morpholin-4-ylpentan-1-one?
The InChIKey is WALUFLUQPVMJTC-LLVKDONJSA-N. The full InChI is InChI=1S/C12H21NO2S2/c14-12(13-6-8-15-9-7-13)4-2-1-3-11-5-10-16-17-11/h11H,1-10H2/t11-/m1/s1.
What are the key properties of 5-[(3R)-dithiolan-3-yl]-1-morpholin-4-ylpentan-1-one?
5-[(3R)-dithiolan-3-yl]-1-morpholin-4-ylpentan-1-one has a molecular weight of 275.44 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-dithiolan-3-yl]-1-morpholin-4-ylpentan-1-one is sourced from PubChem (CID 46194910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).