5-(dithiolan-3-yl)-1-[2-(2-hydroxyacetyl)pyrrolidin-1-yl]pentan-1-one

C14H23NO3S2 — CID 58475216

IUPAC5-(dithiolan-3-yl)-1-[2-(2-hydroxyacetyl)pyrrolidin-1-yl]pentan-1-one
SMILESO=C(CO)C1CCCN1C(=O)CCCCC1CCSS1
InChIInChI=1S/C14H23NO3S2/c16-10-13(17)12-5-3-8-15(12)14(18)6-2-1-4-11-7-9-19-20-11/h11-12,16H,1-10H2
InChIKeyXSLSFSRTCGMAPZ-UHFFFAOYSA-N
MW317.48 g/mol
LogP2.25
Rot. Bonds7

About 5-(dithiolan-3-yl)-1-[2-(2-hydroxyacetyl)pyrrolidin-1-yl]pentan-1-one

5-(dithiolan-3-yl)-1-[2-(2-hydroxyacetyl)pyrrolidin-1-yl]pentan-1-one (PubChem CID 58475216) has the molecular formula C14H23NO3S2 and a molecular weight of 317.48 g/mol. Its IUPAC name is 5-(dithiolan-3-yl)-1-[2-(2-hydroxyacetyl)pyrrolidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name5-(dithiolan-3-yl)-1-[2-(2-hydroxyacetyl)pyrrolidin-1-yl]pentan-1-one
PubChem CID58475216
Molecular FormulaC14H23NO3S2
Molecular Weight317.48 g/mol
Exact Mass317.11
IUPAC Name5-(dithiolan-3-yl)-1-[2-(2-hydroxyacetyl)pyrrolidin-1-yl]pentan-1-one
SMILESO=C(CO)C1CCCN1C(=O)CCCCC1CCSS1
InChIInChI=1S/C14H23NO3S2/c16-10-13(17)12-5-3-8-15(12)14(18)6-2-1-4-11-7-9-19-20-11/h11-12,16H,1-10H2
InChIKeyXSLSFSRTCGMAPZ-UHFFFAOYSA-N
XLogP2.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-pyrrolidin-1-ylpentan-1-one
CID 18358037
6-(dithiolan-3-yl)-1-[1-[5-(dithiolan-3-yl)pentanoyl]piperidin-2-yl]hexan-2-one
CID 58475214
1-[(2R,6R)-2,6-dimethylazepan-1-yl]-5-[(3R)-dithiolan-3-yl]pentan-1-one
CID 99811073
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-(1,4,7-triazacyclododec-1-yl)pentan-1-one
CID 157423198
5-(dithiolan-3-yl)pentanoic acid;hydrochloride
CID 87930761
5-(dithiolan-3-yl)-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pentan-1-one
CID 102564574
sodium 5-[(3S)-dithiolan-3-yl]pentanoate
CID 23693625
potassium;5-(dithiolan-3-yl)pentanoic acid;hydride
CID 174478927
1-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-5-(dithiolan-3-yl)pentan-1-one
CID 154808903
5-(dithiolan-3-yl)-N-[2-[(2-hydroxyacetyl)amino]ethyl]pentanamide
CID 87772162

Frequently Asked Questions

What is the IUPAC name of 5-(dithiolan-3-yl)-1-[2-(2-hydroxyacetyl)pyrrolidin-1-yl]pentan-1-one?
The IUPAC name of 5-(dithiolan-3-yl)-1-[2-(2-hydroxyacetyl)pyrrolidin-1-yl]pentan-1-one (CID 58475216) is 5-(dithiolan-3-yl)-1-[2-(2-hydroxyacetyl)pyrrolidin-1-yl]pentan-1-one.
What is the SMILES notation for 5-(dithiolan-3-yl)-1-[2-(2-hydroxyacetyl)pyrrolidin-1-yl]pentan-1-one?
The canonical SMILES for 5-(dithiolan-3-yl)-1-[2-(2-hydroxyacetyl)pyrrolidin-1-yl]pentan-1-one is O=C(CO)C1CCCN1C(=O)CCCCC1CCSS1.
What is the InChIKey of 5-(dithiolan-3-yl)-1-[2-(2-hydroxyacetyl)pyrrolidin-1-yl]pentan-1-one?
The InChIKey is XSLSFSRTCGMAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S2/c16-10-13(17)12-5-3-8-15(12)14(18)6-2-1-4-11-7-9-19-20-11/h11-12,16H,1-10H2.
What are the key properties of 5-(dithiolan-3-yl)-1-[2-(2-hydroxyacetyl)pyrrolidin-1-yl]pentan-1-one?
5-(dithiolan-3-yl)-1-[2-(2-hydroxyacetyl)pyrrolidin-1-yl]pentan-1-one has a molecular weight of 317.48 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dithiolan-3-yl)-1-[2-(2-hydroxyacetyl)pyrrolidin-1-yl]pentan-1-one is sourced from PubChem (CID 58475216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).