1-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenoxy)ethanone

C16H21NO3S — CID 124807830

IUPAC1-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenoxy)ethanone
SMILESCO[C@@H]1CSC2(C1)CN(C(=O)COc1ccccc1C)C2
InChIInChI=1S/C16H21NO3S/c1-12-5-3-4-6-14(12)20-8-15(18)17-10-16(11-17)7-13(19-2)9-21-16/h3-6,13H,7-11H2,1-2H3/t13-/m0/s1
InChIKeyJUBYTFYQYZKCCI-ZDUSSCGKSA-N
MW307.41 g/mol
LogP2.11
Rot. Bonds4

About 1-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenoxy)ethanone

1-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenoxy)ethanone (PubChem CID 124807830) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 1-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenoxy)ethanone
PubChem CID124807830
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name1-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenoxy)ethanone
SMILESCO[C@@H]1CSC2(C1)CN(C(=O)COc1ccccc1C)C2
InChIInChI=1S/C16H21NO3S/c1-12-5-3-4-6-14(12)20-8-15(18)17-10-16(11-17)7-13(19-2)9-21-16/h3-6,13H,7-11H2,1-2H3/t13-/m0/s1
InChIKeyJUBYTFYQYZKCCI-ZDUSSCGKSA-N
XLogP2.11
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenoxy)ethanone with MolForge

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Related Compounds

2-(4-methoxyphenyl)-1-(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone
CID 131649083
(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-pyrimidin-2-ylmethanone
CID 131647950
2-ethoxy-1-[7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
CID 131692577
2-(2-methylphenoxy)-1-(3-pyridin-2-yloxyazetidin-1-yl)ethanone
CID 122247163
(3-hydroxyphenyl)-(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methanone
CID 131692208
ethyl 4-[2-(2-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 807890
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 110366114
4-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoate
CID 2050274
2-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]acetic acid
CID 2050633
1-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-2-(2-methylphenoxy)ethanone
CID 97117000
1-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone
CID 90629758
2-(2,3-dimethylphenoxy)-1-(3-hydroxypyrrolidin-1-yl)ethanone
CID 55132312

Frequently Asked Questions

What is the IUPAC name of 1-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenoxy)ethanone?
The IUPAC name of 1-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenoxy)ethanone (CID 124807830) is 1-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenoxy)ethanone.
What is the SMILES notation for 1-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenoxy)ethanone?
The canonical SMILES for 1-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenoxy)ethanone is CO[C@@H]1CSC2(C1)CN(C(=O)COc1ccccc1C)C2.
What is the InChIKey of 1-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenoxy)ethanone?
The InChIKey is JUBYTFYQYZKCCI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-12-5-3-4-6-14(12)20-8-15(18)17-10-16(11-17)7-13(19-2)9-21-16/h3-6,13H,7-11H2,1-2H3/t13-/m0/s1.
What are the key properties of 1-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenoxy)ethanone?
1-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenoxy)ethanone has a molecular weight of 307.41 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenoxy)ethanone is sourced from PubChem (CID 124807830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).