2-acetyloxyethyl 4-(dithiolan-3-yl)butanoate;ethane

C13H24O4S2 — CID 178087575

IUPAC2-acetyloxyethyl 4-(dithiolan-3-yl)butanoate;ethane
SMILESCC.CC(=O)OCCOC(=O)CCCC1CCSS1
InChIInChI=1S/C11H18O4S2.C2H6/c1-9(12)14-6-7-15-11(13)4-2-3-10-5-8-16-17-10;1-2/h10H,2-8H2,1H3;1-2H3
InChIKeyGKJFWRPDKWAHOW-UHFFFAOYSA-N
MW308.46 g/mol
LogP3.44
Rot. Bonds7

About 2-acetyloxyethyl 4-(dithiolan-3-yl)butanoate;ethane

2-acetyloxyethyl 4-(dithiolan-3-yl)butanoate;ethane (PubChem CID 178087575) has the molecular formula C13H24O4S2 and a molecular weight of 308.46 g/mol. Its IUPAC name is 2-acetyloxyethyl 4-(dithiolan-3-yl)butanoate;ethane.

Molecular Properties

Compound Name2-acetyloxyethyl 4-(dithiolan-3-yl)butanoate;ethane
PubChem CID178087575
Molecular FormulaC13H24O4S2
Molecular Weight308.46 g/mol
Exact Mass308.11
IUPAC Name2-acetyloxyethyl 4-(dithiolan-3-yl)butanoate;ethane
SMILESCC.CC(=O)OCCOC(=O)CCCC1CCSS1
InChIInChI=1S/C11H18O4S2.C2H6/c1-9(12)14-6-7-15-11(13)4-2-3-10-5-8-16-17-10;1-2/h10H,2-8H2,1H3;1-2H3
InChIKeyGKJFWRPDKWAHOW-UHFFFAOYSA-N
XLogP3.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl 5-(dithiolan-3-yl)pentanoate
CID 58537684
[12-(dithiolan-3-yl)-8-oxododecyl] acetate
CID 58537672
4-O-tert-butyl 1-O-[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl] butanedioate
CID 170157540
2-(dimethylamino)ethyl 5-(dithiolan-3-yl)pentanoate
CID 73195479
2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
CID 101089258
3-nonyldithiolane;propyl hexanoate
CID 174853685
5-(dithiolan-3-yl)pentanoyloxymethyl 5-oxohexanoate
CID 58307423
2,2-bis[4-(dithiolan-3-yl)butanoyloxymethyl]butyl 4-(dithiolan-3-yl)butanoate
CID 101202834
5-(dithiolan-3-yl)pentanoyloxymethyl-trimethylazanium
CID 166056741
2-hydroxypropyl 5-(dithiolan-3-yl)pentanoate
CID 168800404
4-(dithiolan-3-yl)butanoic acid
CID 20608098
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-(dithiolan-3-yl)pentanoate
CID 102517907

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethyl 4-(dithiolan-3-yl)butanoate;ethane?
The IUPAC name of 2-acetyloxyethyl 4-(dithiolan-3-yl)butanoate;ethane (CID 178087575) is 2-acetyloxyethyl 4-(dithiolan-3-yl)butanoate;ethane.
What is the SMILES notation for 2-acetyloxyethyl 4-(dithiolan-3-yl)butanoate;ethane?
The canonical SMILES for 2-acetyloxyethyl 4-(dithiolan-3-yl)butanoate;ethane is CC.CC(=O)OCCOC(=O)CCCC1CCSS1.
What is the InChIKey of 2-acetyloxyethyl 4-(dithiolan-3-yl)butanoate;ethane?
The InChIKey is GKJFWRPDKWAHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S2.C2H6/c1-9(12)14-6-7-15-11(13)4-2-3-10-5-8-16-17-10;1-2/h10H,2-8H2,1H3;1-2H3.
What are the key properties of 2-acetyloxyethyl 4-(dithiolan-3-yl)butanoate;ethane?
2-acetyloxyethyl 4-(dithiolan-3-yl)butanoate;ethane has a molecular weight of 308.46 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyethyl 4-(dithiolan-3-yl)butanoate;ethane is sourced from PubChem (CID 178087575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).