2-(2-propanoyloxyethyldisulfanyl)ethyl 3-methylbutanoate

C12H22O4S2 — CID 158543968

IUPAC2-(2-propanoyloxyethyldisulfanyl)ethyl 3-methylbutanoate
SMILESCCC(=O)OCCSSCCOC(=O)CC(C)C
InChIInChI=1S/C12H22O4S2/c1-4-11(13)15-5-7-17-18-8-6-16-12(14)9-10(2)3/h10H,4-9H2,1-3H3
InChIKeyUWFFMCRJULJMLV-UHFFFAOYSA-N
MW294.44 g/mol
LogP2.91
Rot. Bonds10

About 2-(2-propanoyloxyethyldisulfanyl)ethyl 3-methylbutanoate

2-(2-propanoyloxyethyldisulfanyl)ethyl 3-methylbutanoate (PubChem CID 158543968) has the molecular formula C12H22O4S2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 2-(2-propanoyloxyethyldisulfanyl)ethyl 3-methylbutanoate.

Molecular Properties

Compound Name2-(2-propanoyloxyethyldisulfanyl)ethyl 3-methylbutanoate
PubChem CID158543968
Molecular FormulaC12H22O4S2
Molecular Weight294.44 g/mol
Exact Mass294.10
IUPAC Name2-(2-propanoyloxyethyldisulfanyl)ethyl 3-methylbutanoate
SMILESCCC(=O)OCCSSCCOC(=O)CC(C)C
InChIInChI=1S/C12H22O4S2/c1-4-11(13)15-5-7-17-18-8-6-16-12(14)9-10(2)3/h10H,4-9H2,1-3H3
InChIKeyUWFFMCRJULJMLV-UHFFFAOYSA-N
XLogP2.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.91
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'}

Analyze 2-(2-propanoyloxyethyldisulfanyl)ethyl 3-methylbutanoate 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

2-(methanidyldisulfanyl)ethyl propanoate;yttrium;hydrate
CID 58607982
nonyl 3-methylbutanoate
CID 5463914
2-(2-ethoxyethoxy)ethyl 3-methylbutanoate
CID 91696182
3-(dimethylamino)propyl 3-methylbutanoate
CID 58070061
2-[2-(2-bromoacetyl)oxyethyldisulfanyl]ethyl 2-bromoacetate
CID 139213482
2-[(2R)-2-amino-3-oxobutyl]sulfanylethyl propanoate
CID 159660761
[(3R)-3-fluorobutyl] propanoate
CID 163735225
3-methylbutanoyl 2-methylbutanoate
CID 87157626
(2,3-dibromo-5-methylhex-2-enyl) propanoate
CID 91124521
14-propanoyloxytetradecyl propanoate
CID 100931915
2-[2-[2-(2-propanoyloxyethoxy)ethoxy]ethoxy]ethyl propanoate
CID 87481595
[(3S)-3-methoxybutyl] propanoate
CID 102330926

Frequently Asked Questions

What is the IUPAC name of 2-(2-propanoyloxyethyldisulfanyl)ethyl 3-methylbutanoate?
The IUPAC name of 2-(2-propanoyloxyethyldisulfanyl)ethyl 3-methylbutanoate (CID 158543968) is 2-(2-propanoyloxyethyldisulfanyl)ethyl 3-methylbutanoate.
What is the SMILES notation for 2-(2-propanoyloxyethyldisulfanyl)ethyl 3-methylbutanoate?
The canonical SMILES for 2-(2-propanoyloxyethyldisulfanyl)ethyl 3-methylbutanoate is CCC(=O)OCCSSCCOC(=O)CC(C)C.
What is the InChIKey of 2-(2-propanoyloxyethyldisulfanyl)ethyl 3-methylbutanoate?
The InChIKey is UWFFMCRJULJMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S2/c1-4-11(13)15-5-7-17-18-8-6-16-12(14)9-10(2)3/h10H,4-9H2,1-3H3.
What are the key properties of 2-(2-propanoyloxyethyldisulfanyl)ethyl 3-methylbutanoate?
2-(2-propanoyloxyethyldisulfanyl)ethyl 3-methylbutanoate has a molecular weight of 294.44 g/mol, XLogP of 2.91, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propanoyloxyethyldisulfanyl)ethyl 3-methylbutanoate is sourced from PubChem (CID 158543968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).