2-(dimethylamino)ethyl 5-(dithiolan-3-yl)pentanoate

C12H23NO2S2 — CID 73195479

IUPAC2-(dimethylamino)ethyl 5-(dithiolan-3-yl)pentanoate
SMILESCN(C)CCOC(=O)CCCCC1CCSS1
InChIInChI=1S/C12H23NO2S2/c1-13(2)8-9-15-12(14)6-4-3-5-11-7-10-16-17-11/h11H,3-10H2,1-2H3
InChIKeyGDDGMTYCCVZZND-UHFFFAOYSA-N
MW277.45 g/mol
LogP2.81
Rot. Bonds8

About 2-(dimethylamino)ethyl 5-(dithiolan-3-yl)pentanoate

2-(dimethylamino)ethyl 5-(dithiolan-3-yl)pentanoate (PubChem CID 73195479) has the molecular formula C12H23NO2S2 and a molecular weight of 277.45 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 5-(dithiolan-3-yl)pentanoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 5-(dithiolan-3-yl)pentanoate
PubChem CID73195479
Molecular FormulaC12H23NO2S2
Molecular Weight277.45 g/mol
Exact Mass277.12
IUPAC Name2-(dimethylamino)ethyl 5-(dithiolan-3-yl)pentanoate
SMILESCN(C)CCOC(=O)CCCCC1CCSS1
InChIInChI=1S/C12H23NO2S2/c1-13(2)8-9-15-12(14)6-4-3-5-11-7-10-16-17-11/h11H,3-10H2,1-2H3
InChIKeyGDDGMTYCCVZZND-UHFFFAOYSA-N
XLogP2.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 52.81
H-Bond Donors ≤ 50
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

3-nonyldithiolane;propyl hexanoate
CID 174853685
5-(dithiolan-3-yl)pentanoyloxymethyl-trimethylazanium
CID 166056741
4-O-tert-butyl 1-O-[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl] butanedioate
CID 170157540
2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
CID 101089258
5-(dithiolan-3-yl)pentanoyloxymethyl 5-oxohexanoate
CID 58307423
2-acetyloxyethyl 4-(dithiolan-3-yl)butanoate;ethane
CID 178087575
2-hydroxypropyl 5-(dithiolan-3-yl)pentanoate
CID 168800404
2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl 5-(dithiolan-3-yl)pentanoate
CID 58537684
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-(dithiolan-3-yl)pentanoate
CID 102517907
[12-(dithiolan-3-yl)-8-oxododecyl] acetate
CID 58537672
2,2-bis[4-(dithiolan-3-yl)butanoyloxymethyl]butyl 4-(dithiolan-3-yl)butanoate
CID 101202834
methyl (2S)-2-[5-[(3R)-dithiolan-3-yl]pentanoyl-methylamino]propanoate
CID 146597355

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 5-(dithiolan-3-yl)pentanoate?
The IUPAC name of 2-(dimethylamino)ethyl 5-(dithiolan-3-yl)pentanoate (CID 73195479) is 2-(dimethylamino)ethyl 5-(dithiolan-3-yl)pentanoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 5-(dithiolan-3-yl)pentanoate?
The canonical SMILES for 2-(dimethylamino)ethyl 5-(dithiolan-3-yl)pentanoate is CN(C)CCOC(=O)CCCCC1CCSS1.
What is the InChIKey of 2-(dimethylamino)ethyl 5-(dithiolan-3-yl)pentanoate?
The InChIKey is GDDGMTYCCVZZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S2/c1-13(2)8-9-15-12(14)6-4-3-5-11-7-10-16-17-11/h11H,3-10H2,1-2H3.
What are the key properties of 2-(dimethylamino)ethyl 5-(dithiolan-3-yl)pentanoate?
2-(dimethylamino)ethyl 5-(dithiolan-3-yl)pentanoate has a molecular weight of 277.45 g/mol, XLogP of 2.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 5-(dithiolan-3-yl)pentanoate is sourced from PubChem (CID 73195479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).