2-[2-[2-(dimethylamino)acetyl]oxyethyldisulfanyl]ethyl 2-(4-hydroxyphenyl)acetate

C16H23NO5S2 — CID 176801854

IUPAC2-[2-[2-(dimethylamino)acetyl]oxyethyldisulfanyl]ethyl 2-(4-hydroxyphenyl)acetate
SMILESCN(C)CC(=O)OCCSSCCOC(=O)Cc1ccc(O)cc1
InChIInChI=1S/C16H23NO5S2/c1-17(2)12-16(20)22-8-10-24-23-9-7-21-15(19)11-13-3-5-14(18)6-4-13/h3-6,18H,7-12H2,1-2H3
InChIKeyHCKAQFXOKSCPSD-UHFFFAOYSA-N
MW373.50 g/mol
LogP1.96
Rot. Bonds11

About 2-[2-[2-(dimethylamino)acetyl]oxyethyldisulfanyl]ethyl 2-(4-hydroxyphenyl)acetate

2-[2-[2-(dimethylamino)acetyl]oxyethyldisulfanyl]ethyl 2-(4-hydroxyphenyl)acetate (PubChem CID 176801854) has the molecular formula C16H23NO5S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-[2-[2-(dimethylamino)acetyl]oxyethyldisulfanyl]ethyl 2-(4-hydroxyphenyl)acetate.

Molecular Properties

Compound Name2-[2-[2-(dimethylamino)acetyl]oxyethyldisulfanyl]ethyl 2-(4-hydroxyphenyl)acetate
PubChem CID176801854
Molecular FormulaC16H23NO5S2
Molecular Weight373.50 g/mol
Exact Mass373.10
IUPAC Name2-[2-[2-(dimethylamino)acetyl]oxyethyldisulfanyl]ethyl 2-(4-hydroxyphenyl)acetate
SMILESCN(C)CC(=O)OCCSSCCOC(=O)Cc1ccc(O)cc1
InChIInChI=1S/C16H23NO5S2/c1-17(2)12-16(20)22-8-10-24-23-9-7-21-15(19)11-13-3-5-14(18)6-4-13/h3-6,18H,7-12H2,1-2H3
InChIKeyHCKAQFXOKSCPSD-UHFFFAOYSA-N
XLogP1.96
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(4-hydroxyphenyl)methyl 2-(4-hydroxyphenyl)acetate
CID 141285444
2-(4-hydroxyphenyl)ethyl 2-phenylacetate
CID 24850763
prop-2-enyl 2-(4-hydroxyphenyl)acetate
CID 11275537
[4-[2-[2-[2-[4-(dimethylamino)butanoyloxy]ethyldisulfanyl]ethoxy]-2-oxoethyl]phenyl] 2-dodecyltetradecanoate
CID 176801822
2-(dimethylamino)ethyl 2-phenylacetate;hydrochloride
CID 2930131
2-hydroxyethyl 2-[4-(dimethylamino)phenyl]acetate
CID 139785604
2-(dimethylamino)ethyl 2-(4-pyrrol-1-ylphenyl)acetate
CID 154093293
2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-(dimethylamino)butanoate
CID 176801875
2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 3-(dimethylamino)-2-methylpropanoate
CID 176801850
2-ethylsulfanylethyl 2-(4-pyrrol-1-ylphenyl)acetate
CID 86884791
methyl 2-[4-(4-hydroxyphenyl)phenyl]acetate
CID 86088038
propyl 2-(4-butylphenyl)acetate
CID 112724824

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(dimethylamino)acetyl]oxyethyldisulfanyl]ethyl 2-(4-hydroxyphenyl)acetate?
The IUPAC name of 2-[2-[2-(dimethylamino)acetyl]oxyethyldisulfanyl]ethyl 2-(4-hydroxyphenyl)acetate (CID 176801854) is 2-[2-[2-(dimethylamino)acetyl]oxyethyldisulfanyl]ethyl 2-(4-hydroxyphenyl)acetate.
What is the SMILES notation for 2-[2-[2-(dimethylamino)acetyl]oxyethyldisulfanyl]ethyl 2-(4-hydroxyphenyl)acetate?
The canonical SMILES for 2-[2-[2-(dimethylamino)acetyl]oxyethyldisulfanyl]ethyl 2-(4-hydroxyphenyl)acetate is CN(C)CC(=O)OCCSSCCOC(=O)Cc1ccc(O)cc1.
What is the InChIKey of 2-[2-[2-(dimethylamino)acetyl]oxyethyldisulfanyl]ethyl 2-(4-hydroxyphenyl)acetate?
The InChIKey is HCKAQFXOKSCPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5S2/c1-17(2)12-16(20)22-8-10-24-23-9-7-21-15(19)11-13-3-5-14(18)6-4-13/h3-6,18H,7-12H2,1-2H3.
What are the key properties of 2-[2-[2-(dimethylamino)acetyl]oxyethyldisulfanyl]ethyl 2-(4-hydroxyphenyl)acetate?
2-[2-[2-(dimethylamino)acetyl]oxyethyldisulfanyl]ethyl 2-(4-hydroxyphenyl)acetate has a molecular weight of 373.50 g/mol, XLogP of 1.96, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(dimethylamino)acetyl]oxyethyldisulfanyl]ethyl 2-(4-hydroxyphenyl)acetate is sourced from PubChem (CID 176801854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).