5-[(3R)-dithiolan-3-yl]-1-(4-iodopiperidin-1-yl)pentan-1-one

C13H22INOS2 — CID 147852095

IUPAC5-[(3R)-dithiolan-3-yl]-1-(4-iodopiperidin-1-yl)pentan-1-one
SMILESO=C(CCCC[C@@H]1CCSS1)N1CCC(I)CC1
InChIInChI=1S/C13H22INOS2/c14-11-5-8-15(9-6-11)13(16)4-2-1-3-12-7-10-17-18-12/h11-12H,1-10H2/t12-/m1/s1
InChIKeyHUZZWXKSDAUQES-GFCCVEGCSA-N
MW399.36 g/mol
LogP4.13
Rot. Bonds5

About 5-[(3R)-dithiolan-3-yl]-1-(4-iodopiperidin-1-yl)pentan-1-one

5-[(3R)-dithiolan-3-yl]-1-(4-iodopiperidin-1-yl)pentan-1-one (PubChem CID 147852095) has the molecular formula C13H22INOS2 and a molecular weight of 399.36 g/mol. Its IUPAC name is 5-[(3R)-dithiolan-3-yl]-1-(4-iodopiperidin-1-yl)pentan-1-one.

Molecular Properties

Compound Name5-[(3R)-dithiolan-3-yl]-1-(4-iodopiperidin-1-yl)pentan-1-one
PubChem CID147852095
Molecular FormulaC13H22INOS2
Molecular Weight399.36 g/mol
Exact Mass399.02
IUPAC Name5-[(3R)-dithiolan-3-yl]-1-(4-iodopiperidin-1-yl)pentan-1-one
SMILESO=C(CCCC[C@@H]1CCSS1)N1CCC(I)CC1
InChIInChI=1S/C13H22INOS2/c14-11-5-8-15(9-6-11)13(16)4-2-1-3-12-7-10-17-18-12/h11-12H,1-10H2/t12-/m1/s1
InChIKeyHUZZWXKSDAUQES-GFCCVEGCSA-N
XLogP4.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(dithiolan-3-yl)-1-pyrrolidin-1-ylpentan-1-one
CID 18358037
5-[(3S)-dithiolan-3-yl]-1-(1,4,7,10-tetrazacyclododec-1-yl)pentan-1-one
CID 76901582
5-(dithiolan-3-yl)-1-(1,4,7-triazacyclododec-1-yl)pentan-1-one
CID 157423198
5-(dithiolan-3-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pentan-1-one
CID 78870078
5-[(3R)-dithiolan-3-yl]-1-(4-pyridin-4-yloxypiperidin-1-yl)pentan-1-one
CID 124759999
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
5-(dithiolan-3-yl)-N-iodopentanamide
CID 90260241
sodium 5-[(3S)-dithiolan-3-yl]pentanoate
CID 23693625
potassium;5-(dithiolan-3-yl)pentanoic acid;hydride
CID 174478927
5-[(3R)-dithiolan-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-1-one
CID 96556681

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-dithiolan-3-yl]-1-(4-iodopiperidin-1-yl)pentan-1-one?
The IUPAC name of 5-[(3R)-dithiolan-3-yl]-1-(4-iodopiperidin-1-yl)pentan-1-one (CID 147852095) is 5-[(3R)-dithiolan-3-yl]-1-(4-iodopiperidin-1-yl)pentan-1-one.
What is the SMILES notation for 5-[(3R)-dithiolan-3-yl]-1-(4-iodopiperidin-1-yl)pentan-1-one?
The canonical SMILES for 5-[(3R)-dithiolan-3-yl]-1-(4-iodopiperidin-1-yl)pentan-1-one is O=C(CCCC[C@@H]1CCSS1)N1CCC(I)CC1.
What is the InChIKey of 5-[(3R)-dithiolan-3-yl]-1-(4-iodopiperidin-1-yl)pentan-1-one?
The InChIKey is HUZZWXKSDAUQES-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H22INOS2/c14-11-5-8-15(9-6-11)13(16)4-2-1-3-12-7-10-17-18-12/h11-12H,1-10H2/t12-/m1/s1.
What are the key properties of 5-[(3R)-dithiolan-3-yl]-1-(4-iodopiperidin-1-yl)pentan-1-one?
5-[(3R)-dithiolan-3-yl]-1-(4-iodopiperidin-1-yl)pentan-1-one has a molecular weight of 399.36 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-dithiolan-3-yl]-1-(4-iodopiperidin-1-yl)pentan-1-one is sourced from PubChem (CID 147852095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).