5-(dithiolan-3-yl)-1-thiomorpholin-4-ylpentan-1-one

C12H21NOS3 — CID 18357982

IUPAC5-(dithiolan-3-yl)-1-thiomorpholin-4-ylpentan-1-one
SMILESO=C(CCCCC1CCSS1)N1CCSCC1
InChIInChI=1S/C12H21NOS3/c14-12(13-6-9-15-10-7-13)4-2-1-3-11-5-8-16-17-11/h11H,1-10H2
InChIKeyADCSEMOQPOEWPY-UHFFFAOYSA-N
MW291.51 g/mol
LogP3.28
Rot. Bonds5

About 5-(dithiolan-3-yl)-1-thiomorpholin-4-ylpentan-1-one

5-(dithiolan-3-yl)-1-thiomorpholin-4-ylpentan-1-one (PubChem CID 18357982) has the molecular formula C12H21NOS3 and a molecular weight of 291.51 g/mol. Its IUPAC name is 5-(dithiolan-3-yl)-1-thiomorpholin-4-ylpentan-1-one.

Molecular Properties

Compound Name5-(dithiolan-3-yl)-1-thiomorpholin-4-ylpentan-1-one
PubChem CID18357982
Molecular FormulaC12H21NOS3
Molecular Weight291.51 g/mol
Exact Mass291.08
IUPAC Name5-(dithiolan-3-yl)-1-thiomorpholin-4-ylpentan-1-one
SMILESO=C(CCCCC1CCSS1)N1CCSCC1
InChIInChI=1S/C12H21NOS3/c14-12(13-6-9-15-10-7-13)4-2-1-3-11-5-8-16-17-11/h11H,1-10H2
InChIKeyADCSEMOQPOEWPY-UHFFFAOYSA-N
XLogP3.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.51
LogP ≤ 53.28
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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Related Compounds

5-(Dithiolan-3-yl)-1-(4-methylpiperazin-1-yl)pentan-1-one
CID 20701506
Diethyllipoamide
CID 168401
N-(1-oxododecyl)thiomorpholine
CID 11778705
N-8-bromooctanoyl thiomorpholine
CID 85813616
N-11-bromoundecanoyl thiomorpholine
CID 85813620
N-n-dodecanoyl-S-oxo-thiomorpholine
CID 129722213
5-(1,2-Dithiolan-3-yl)-1-(4-(2-fluoroethyl)piperazin-1-yl)pentan-1-one
CID 119104741
5-[(3R)-dithiolan-3-yl]-1-[4-(2-fluoroethyl)piperazin-1-yl]pentan-1-one
CID 129357376
5-[(3S)-dithiolan-3-yl]-1-[4-(2-fluoroethyl)piperazin-1-yl]pentan-1-one
CID 129357377
5-(Dithiolan-3-yl)-1-(1,3-thiazolidin-3-yl)pentan-1-one
CID 18357980
5-(Dithiolan-3-yl)-1-piperidin-1-ylpentan-1-one
CID 18357994
1-Thiomorpholin-4-yldecan-1-one
CID 19856906

Frequently Asked Questions

What is the IUPAC name of 5-(dithiolan-3-yl)-1-thiomorpholin-4-ylpentan-1-one?
The IUPAC name of 5-(dithiolan-3-yl)-1-thiomorpholin-4-ylpentan-1-one (CID 18357982) is 5-(dithiolan-3-yl)-1-thiomorpholin-4-ylpentan-1-one.
What is the SMILES notation for 5-(dithiolan-3-yl)-1-thiomorpholin-4-ylpentan-1-one?
The canonical SMILES for 5-(dithiolan-3-yl)-1-thiomorpholin-4-ylpentan-1-one is O=C(CCCCC1CCSS1)N1CCSCC1.
What is the InChIKey of 5-(dithiolan-3-yl)-1-thiomorpholin-4-ylpentan-1-one?
The InChIKey is ADCSEMOQPOEWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NOS3/c14-12(13-6-9-15-10-7-13)4-2-1-3-11-5-8-16-17-11/h11H,1-10H2.
What are the key properties of 5-(dithiolan-3-yl)-1-thiomorpholin-4-ylpentan-1-one?
5-(dithiolan-3-yl)-1-thiomorpholin-4-ylpentan-1-one has a molecular weight of 291.51 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dithiolan-3-yl)-1-thiomorpholin-4-ylpentan-1-one is sourced from PubChem (CID 18357982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).