2-[(3-methyloxetan-3-yl)methylsulfanyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

C21H26O4S — CID 118711602

IUPAC2-[(3-methyloxetan-3-yl)methylsulfanyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc([C@H](C)C(=O)OCCSCC3(C)COC3)ccc2c1
InChIInChI=1S/C21H26O4S/c1-15(20(22)25-8-9-26-14-21(2)12-24-13-21)16-4-5-18-11-19(23-3)7-6-17(18)10-16/h4-7,10-11,15H,8-9,12-14H2,1-3H3/t15-/m0/s1
InChIKeyZIHUWTSUJXBYBP-HNNXBMFYSA-N
MW374.50 g/mol
LogP4.26
Rot. Bonds8

About 2-[(3-methyloxetan-3-yl)methylsulfanyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

2-[(3-methyloxetan-3-yl)methylsulfanyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (PubChem CID 118711602) has the molecular formula C21H26O4S and a molecular weight of 374.50 g/mol. Its IUPAC name is 2-[(3-methyloxetan-3-yl)methylsulfanyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name2-[(3-methyloxetan-3-yl)methylsulfanyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
PubChem CID118711602
Molecular FormulaC21H26O4S
Molecular Weight374.50 g/mol
Exact Mass374.16
IUPAC Name2-[(3-methyloxetan-3-yl)methylsulfanyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc([C@H](C)C(=O)OCCSCC3(C)COC3)ccc2c1
InChIInChI=1S/C21H26O4S/c1-15(20(22)25-8-9-26-14-21(2)12-24-13-21)16-4-5-18-11-19(23-3)7-6-17(18)10-16/h4-7,10-11,15H,8-9,12-14H2,1-3H3/t15-/m0/s1
InChIKeyZIHUWTSUJXBYBP-HNNXBMFYSA-N
XLogP4.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyloxetan-3-yl)methylsulfanyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The IUPAC name of 2-[(3-methyloxetan-3-yl)methylsulfanyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (CID 118711602) is 2-[(3-methyloxetan-3-yl)methylsulfanyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.
What is the SMILES notation for 2-[(3-methyloxetan-3-yl)methylsulfanyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The canonical SMILES for 2-[(3-methyloxetan-3-yl)methylsulfanyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is COc1ccc2cc([C@H](C)C(=O)OCCSCC3(C)COC3)ccc2c1.
What is the InChIKey of 2-[(3-methyloxetan-3-yl)methylsulfanyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The InChIKey is ZIHUWTSUJXBYBP-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26O4S/c1-15(20(22)25-8-9-26-14-21(2)12-24-13-21)16-4-5-18-11-19(23-3)7-6-17(18)10-16/h4-7,10-11,15H,8-9,12-14H2,1-3H3/t15-/m0/s1.
What are the key properties of 2-[(3-methyloxetan-3-yl)methylsulfanyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
2-[(3-methyloxetan-3-yl)methylsulfanyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 374.50 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyloxetan-3-yl)methylsulfanyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 118711602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).