2-(2-hydroxyethyldisulfanyl)ethyl 2-(6-methoxynaphthalen-2-yl)propanoate

C18H22O4S2 — CID 87404087

IUPAC2-(2-hydroxyethyldisulfanyl)ethyl 2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc(C(C)C(=O)OCCSSCCO)ccc2c1
InChIInChI=1S/C18H22O4S2/c1-13(18(20)22-8-10-24-23-9-7-19)14-3-4-16-12-17(21-2)6-5-15(16)11-14/h3-6,11-13,19H,7-10H2,1-2H3
InChIKeyIEKIEWJOTVCVEH-UHFFFAOYSA-N
MW366.50 g/mol
LogP3.87
Rot. Bonds9

About 2-(2-hydroxyethyldisulfanyl)ethyl 2-(6-methoxynaphthalen-2-yl)propanoate

2-(2-hydroxyethyldisulfanyl)ethyl 2-(6-methoxynaphthalen-2-yl)propanoate (PubChem CID 87404087) has the molecular formula C18H22O4S2 and a molecular weight of 366.50 g/mol. Its IUPAC name is 2-(2-hydroxyethyldisulfanyl)ethyl 2-(6-methoxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name2-(2-hydroxyethyldisulfanyl)ethyl 2-(6-methoxynaphthalen-2-yl)propanoate
PubChem CID87404087
Molecular FormulaC18H22O4S2
Molecular Weight366.50 g/mol
Exact Mass366.10
IUPAC Name2-(2-hydroxyethyldisulfanyl)ethyl 2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc(C(C)C(=O)OCCSSCCO)ccc2c1
InChIInChI=1S/C18H22O4S2/c1-13(18(20)22-8-10-24-23-9-7-19)14-3-4-16-12-17(21-2)6-5-15(16)11-14/h3-6,11-13,19H,7-10H2,1-2H3
InChIKeyIEKIEWJOTVCVEH-UHFFFAOYSA-N
XLogP3.87
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.87
H-Bond Donors ≤ 51
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-(2-hydroxyethylsulfanyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 21075929
2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 77050639
2-methoxyethyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261822
propyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 102378352
butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 54393649
2-[2-(1-chloroethoxycarbonyloxy)ethylsulfanyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 67445263
heptyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261824
[2-(3-hydroxypropoxy)-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)propanoate
CID 57485094
2-chlorosulfonylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 51351147
2-[hydroxy(oxido)amino]oxyethyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 163127926
3-selenocyanatopropyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 164622703
3-methylsulfonyloxypropyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 89099658

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyldisulfanyl)ethyl 2-(6-methoxynaphthalen-2-yl)propanoate?
The IUPAC name of 2-(2-hydroxyethyldisulfanyl)ethyl 2-(6-methoxynaphthalen-2-yl)propanoate (CID 87404087) is 2-(2-hydroxyethyldisulfanyl)ethyl 2-(6-methoxynaphthalen-2-yl)propanoate.
What is the SMILES notation for 2-(2-hydroxyethyldisulfanyl)ethyl 2-(6-methoxynaphthalen-2-yl)propanoate?
The canonical SMILES for 2-(2-hydroxyethyldisulfanyl)ethyl 2-(6-methoxynaphthalen-2-yl)propanoate is COc1ccc2cc(C(C)C(=O)OCCSSCCO)ccc2c1.
What is the InChIKey of 2-(2-hydroxyethyldisulfanyl)ethyl 2-(6-methoxynaphthalen-2-yl)propanoate?
The InChIKey is IEKIEWJOTVCVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4S2/c1-13(18(20)22-8-10-24-23-9-7-19)14-3-4-16-12-17(21-2)6-5-15(16)11-14/h3-6,11-13,19H,7-10H2,1-2H3.
What are the key properties of 2-(2-hydroxyethyldisulfanyl)ethyl 2-(6-methoxynaphthalen-2-yl)propanoate?
2-(2-hydroxyethyldisulfanyl)ethyl 2-(6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 366.50 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyldisulfanyl)ethyl 2-(6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 87404087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).