2-(2-methoxyethyldisulfanyl)ethyl 4-(dimethylamino)benzoate

C14H21NO3S2 — CID 155017111

IUPAC2-(2-methoxyethyldisulfanyl)ethyl 4-(dimethylamino)benzoate
SMILESCOCCSSCCOC(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C14H21NO3S2/c1-15(2)13-6-4-12(5-7-13)14(16)18-9-11-20-19-10-8-17-3/h4-7H,8-11H2,1-3H3
InChIKeyXJRLRGCICQXTTQ-UHFFFAOYSA-N
MW315.46 g/mol
LogP2.94
Rot. Bonds9

About 2-(2-methoxyethyldisulfanyl)ethyl 4-(dimethylamino)benzoate

2-(2-methoxyethyldisulfanyl)ethyl 4-(dimethylamino)benzoate (PubChem CID 155017111) has the molecular formula C14H21NO3S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 2-(2-methoxyethyldisulfanyl)ethyl 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name2-(2-methoxyethyldisulfanyl)ethyl 4-(dimethylamino)benzoate
PubChem CID155017111
Molecular FormulaC14H21NO3S2
Molecular Weight315.46 g/mol
Exact Mass315.10
IUPAC Name2-(2-methoxyethyldisulfanyl)ethyl 4-(dimethylamino)benzoate
SMILESCOCCSSCCOC(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C14H21NO3S2/c1-15(2)13-6-4-12(5-7-13)14(16)18-9-11-20-19-10-8-17-3/h4-7H,8-11H2,1-3H3
InChIKeyXJRLRGCICQXTTQ-UHFFFAOYSA-N
XLogP2.94
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 52.94
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-(dimethylamino)benzoyl]oxyethyl 4-(dimethylamino)benzoate
CID 12811915
CID 70858409
CID 70858409
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 4-(dimethylamino)benzoate
CID 174814731
2-[2-(4-fluorobenzoyl)oxyethyldisulfanyl]ethyl 4-fluorobenzoate
CID 101240856
2-(ethylamino)ethyl 4-(dimethylamino)benzoate
CID 71098016
2-but-2-enoyloxyethyl 4-(dimethylamino)benzoate
CID 141413988
2-(2-methylprop-1-enoxy)ethyl 4-(dimethylamino)benzoate
CID 152620766
2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxy]ethyl 4-(dimethylamino)benzoate
CID 58027721
2-piperidin-1-ylethyl 4-(dimethylamino)benzoate
CID 58027720
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612
nitrous acid;octyl 4-(dimethylamino)benzoate
CID 174402955
[2-(4-methoxyphenyl)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2346667

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyldisulfanyl)ethyl 4-(dimethylamino)benzoate?
The IUPAC name of 2-(2-methoxyethyldisulfanyl)ethyl 4-(dimethylamino)benzoate (CID 155017111) is 2-(2-methoxyethyldisulfanyl)ethyl 4-(dimethylamino)benzoate.
What is the SMILES notation for 2-(2-methoxyethyldisulfanyl)ethyl 4-(dimethylamino)benzoate?
The canonical SMILES for 2-(2-methoxyethyldisulfanyl)ethyl 4-(dimethylamino)benzoate is COCCSSCCOC(=O)c1ccc(N(C)C)cc1.
What is the InChIKey of 2-(2-methoxyethyldisulfanyl)ethyl 4-(dimethylamino)benzoate?
The InChIKey is XJRLRGCICQXTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S2/c1-15(2)13-6-4-12(5-7-13)14(16)18-9-11-20-19-10-8-17-3/h4-7H,8-11H2,1-3H3.
What are the key properties of 2-(2-methoxyethyldisulfanyl)ethyl 4-(dimethylamino)benzoate?
2-(2-methoxyethyldisulfanyl)ethyl 4-(dimethylamino)benzoate has a molecular weight of 315.46 g/mol, XLogP of 2.94, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyldisulfanyl)ethyl 4-(dimethylamino)benzoate is sourced from PubChem (CID 155017111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).