2-(2-hydroxyethylsulfanyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

C18H22O4S — CID 21075929

IUPAC2-(2-hydroxyethylsulfanyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc([C@H](C)C(=O)OCCSCCO)ccc2c1
InChIInChI=1S/C18H22O4S/c1-13(18(20)22-8-10-23-9-7-19)14-3-4-16-12-17(21-2)6-5-15(16)11-14/h3-6,11-13,19H,7-10H2,1-2H3/t13-/m0/s1
InChIKeyPOYYRKJHAFRNQZ-ZDUSSCGKSA-N
MW334.44 g/mol
LogP3.22
Rot. Bonds8

About 2-(2-hydroxyethylsulfanyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

2-(2-hydroxyethylsulfanyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (PubChem CID 21075929) has the molecular formula C18H22O4S and a molecular weight of 334.44 g/mol. Its IUPAC name is 2-(2-hydroxyethylsulfanyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name2-(2-hydroxyethylsulfanyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
PubChem CID21075929
Molecular FormulaC18H22O4S
Molecular Weight334.44 g/mol
Exact Mass334.12
IUPAC Name2-(2-hydroxyethylsulfanyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc([C@H](C)C(=O)OCCSCCO)ccc2c1
InChIInChI=1S/C18H22O4S/c1-13(18(20)22-8-10-23-9-7-19)14-3-4-16-12-17(21-2)6-5-15(16)11-14/h3-6,11-13,19H,7-10H2,1-2H3/t13-/m0/s1
InChIKeyPOYYRKJHAFRNQZ-ZDUSSCGKSA-N
XLogP3.22
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxyethyldisulfanyl)ethyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 87404087
2-[2-(1-chloroethoxycarbonyloxy)ethylsulfanyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 67445263
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
3-selenocyanatopropyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 164622703
heptyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261824
[2-(3-hydroxypropoxy)-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)propanoate
CID 57485094
2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 77050639
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-methylsulfonyloxypropyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 89099658

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethylsulfanyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The IUPAC name of 2-(2-hydroxyethylsulfanyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (CID 21075929) is 2-(2-hydroxyethylsulfanyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.
What is the SMILES notation for 2-(2-hydroxyethylsulfanyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The canonical SMILES for 2-(2-hydroxyethylsulfanyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is COc1ccc2cc([C@H](C)C(=O)OCCSCCO)ccc2c1.
What is the InChIKey of 2-(2-hydroxyethylsulfanyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The InChIKey is POYYRKJHAFRNQZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22O4S/c1-13(18(20)22-8-10-23-9-7-19)14-3-4-16-12-17(21-2)6-5-15(16)11-14/h3-6,11-13,19H,7-10H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-(2-hydroxyethylsulfanyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
2-(2-hydroxyethylsulfanyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 334.44 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethylsulfanyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 21075929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).