5-(dithiolan-3-yl)-1-pyrrolidin-1-ylpentan-1-one

C12H21NOS2 — CID 18358037

IUPAC5-(dithiolan-3-yl)-1-pyrrolidin-1-ylpentan-1-one
SMILESO=C(CCCCC1CCSS1)N1CCCC1
InChIInChI=1S/C12H21NOS2/c14-12(13-8-3-4-9-13)6-2-1-5-11-7-10-15-16-11/h11H,1-10H2
InChIKeySGYLKBOMAIABGF-UHFFFAOYSA-N
MW259.44 g/mol
LogP3.32
Rot. Bonds5

About 5-(dithiolan-3-yl)-1-pyrrolidin-1-ylpentan-1-one

5-(dithiolan-3-yl)-1-pyrrolidin-1-ylpentan-1-one (PubChem CID 18358037) has the molecular formula C12H21NOS2 and a molecular weight of 259.44 g/mol. Its IUPAC name is 5-(dithiolan-3-yl)-1-pyrrolidin-1-ylpentan-1-one.

Molecular Properties

Compound Name5-(dithiolan-3-yl)-1-pyrrolidin-1-ylpentan-1-one
PubChem CID18358037
Molecular FormulaC12H21NOS2
Molecular Weight259.44 g/mol
Exact Mass259.11
IUPAC Name5-(dithiolan-3-yl)-1-pyrrolidin-1-ylpentan-1-one
SMILESO=C(CCCCC1CCSS1)N1CCCC1
InChIInChI=1S/C12H21NOS2/c14-12(13-8-3-4-9-13)6-2-1-5-11-7-10-15-16-11/h11H,1-10H2
InChIKeySGYLKBOMAIABGF-UHFFFAOYSA-N
XLogP3.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.44
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(dithiolan-3-yl)-1-pyrrolidin-1-ylpentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(dithiolan-3-yl)-1-(1,4,7-triazacyclododec-1-yl)pentan-1-one
CID 157423198
5-[(3S)-dithiolan-3-yl]-1-(1,4,7,10-tetrazacyclododec-1-yl)pentan-1-one
CID 76901582
5-[(3R)-dithiolan-3-yl]-1-(4-iodopiperidin-1-yl)pentan-1-one
CID 147852095
5-(dithiolan-3-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pentan-1-one
CID 78870078
5-(dithiolan-3-yl)-1-(3-phenylazepan-1-yl)pentan-1-one
CID 121017043
N-[4-(dithiolan-3-yl)butyl]pyrrolidine-1-carboxamide
CID 18358011
6-(dithiolan-3-yl)-1-[1-[5-(dithiolan-3-yl)pentanoyl]piperidin-2-yl]hexan-2-one
CID 58475214
N-[4-(dithiolan-3-yl)butyl]piperidine-1-carboxamide
CID 18358051
5-(dithiolan-3-yl)-1-[2-(2-hydroxyacetyl)pyrrolidin-1-yl]pentan-1-one
CID 58475216
1-(4-benzylpiperazin-1-yl)-5-[(3R)-dithiolan-3-yl]pentan-1-one
CID 96558420
1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-5-[(3S)-dithiolan-3-yl]pentan-1-one
CID 96558211
5-(dithiolan-3-yl)pentanoic acid;hydrochloride
CID 87930761

Frequently Asked Questions

What is the IUPAC name of 5-(dithiolan-3-yl)-1-pyrrolidin-1-ylpentan-1-one?
The IUPAC name of 5-(dithiolan-3-yl)-1-pyrrolidin-1-ylpentan-1-one (CID 18358037) is 5-(dithiolan-3-yl)-1-pyrrolidin-1-ylpentan-1-one.
What is the SMILES notation for 5-(dithiolan-3-yl)-1-pyrrolidin-1-ylpentan-1-one?
The canonical SMILES for 5-(dithiolan-3-yl)-1-pyrrolidin-1-ylpentan-1-one is O=C(CCCCC1CCSS1)N1CCCC1.
What is the InChIKey of 5-(dithiolan-3-yl)-1-pyrrolidin-1-ylpentan-1-one?
The InChIKey is SGYLKBOMAIABGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NOS2/c14-12(13-8-3-4-9-13)6-2-1-5-11-7-10-15-16-11/h11H,1-10H2.
What are the key properties of 5-(dithiolan-3-yl)-1-pyrrolidin-1-ylpentan-1-one?
5-(dithiolan-3-yl)-1-pyrrolidin-1-ylpentan-1-one has a molecular weight of 259.44 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dithiolan-3-yl)-1-pyrrolidin-1-ylpentan-1-one is sourced from PubChem (CID 18358037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).