S-methyl 2-[3-fluoro-5-[3-(propan-2-ylamino)cyclobutyl]oxyphenoxy]ethanethioate

C16H22FNO3S — CID 134582859

IUPACS-methyl 2-[3-fluoro-5-[3-(propan-2-ylamino)cyclobutyl]oxyphenoxy]ethanethioate
SMILESCSC(=O)COc1cc(F)cc(OC2CC(NC(C)C)C2)c1
InChIInChI=1S/C16H22FNO3S/c1-10(2)18-12-6-15(7-12)21-14-5-11(17)4-13(8-14)20-9-16(19)22-3/h4-5,8,10,12,15,18H,6-7,9H2,1-3H3
InChIKeyJCSNTVUOZFGPKC-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.00
Rot. Bonds7

About S-methyl 2-[3-fluoro-5-[3-(propan-2-ylamino)cyclobutyl]oxyphenoxy]ethanethioate

S-methyl 2-[3-fluoro-5-[3-(propan-2-ylamino)cyclobutyl]oxyphenoxy]ethanethioate (PubChem CID 134582859) has the molecular formula C16H22FNO3S and a molecular weight of 327.42 g/mol. Its IUPAC name is S-methyl 2-[3-fluoro-5-[3-(propan-2-ylamino)cyclobutyl]oxyphenoxy]ethanethioate.

Molecular Properties

Compound NameS-methyl 2-[3-fluoro-5-[3-(propan-2-ylamino)cyclobutyl]oxyphenoxy]ethanethioate
PubChem CID134582859
Molecular FormulaC16H22FNO3S
Molecular Weight327.42 g/mol
Exact Mass327.13
IUPAC NameS-methyl 2-[3-fluoro-5-[3-(propan-2-ylamino)cyclobutyl]oxyphenoxy]ethanethioate
SMILESCSC(=O)COc1cc(F)cc(OC2CC(NC(C)C)C2)c1
InChIInChI=1S/C16H22FNO3S/c1-10(2)18-12-6-15(7-12)21-14-5-11(17)4-13(8-14)20-9-16(19)22-3/h4-5,8,10,12,15,18H,6-7,9H2,1-3H3
InChIKeyJCSNTVUOZFGPKC-UHFFFAOYSA-N
XLogP3.00
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-fluoro-5-[3-(propan-2-ylamino)cyclobutyl]oxyphenyl]methyl 2-methylpropanoate
CID 135167802
S-methyl 3-[2-[3-(propan-2-ylamino)cyclobutyl]oxy-4-pyridinyl]propanethioate
CID 167293098
1-[3-fluoro-5-[3-(1-sulfanylethylamino)cyclobutyl]oxyphenyl]-4-methylpentan-3-one
CID 135216912
2-(3,5-difluorophenoxy)acetyl chloride
CID 168917412
N-ethyl-3-(3-fluoro-5-methylphenoxy)cyclobutan-1-amine
CID 142365199
3-(3-fluoro-5-propylphenoxy)-N-methylcyclobutan-1-amine
CID 135278344
2,2-dimethyl-4-[3-[3-(propan-2-ylamino)cyclobutyl]oxyphenyl]butanal
CID 135174776
1-[3-[3-(ethylamino)cyclobutyl]oxy-5-fluorophenyl]-4-methyl-7-[[3-[4-(3-methyl-2-oxobutyl)phenoxy]cyclobutyl]amino]octan-3-one
CID 134582786
1-cyclopropyl-2-(3,5-difluorophenoxy)ethanone
CID 63908587
2-(3,5-difluorophenoxy)-N-(1-ethylpiperidin-4-yl)acetamide
CID 126804707
3-[[5-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]oxy]-N-propan-2-ylcyclobutan-1-amine
CID 155215049
1-(3,5-difluorophenoxy)-3,3-dimethylbutan-2-one
CID 62784864

Frequently Asked Questions

What is the IUPAC name of S-methyl 2-[3-fluoro-5-[3-(propan-2-ylamino)cyclobutyl]oxyphenoxy]ethanethioate?
The IUPAC name of S-methyl 2-[3-fluoro-5-[3-(propan-2-ylamino)cyclobutyl]oxyphenoxy]ethanethioate (CID 134582859) is S-methyl 2-[3-fluoro-5-[3-(propan-2-ylamino)cyclobutyl]oxyphenoxy]ethanethioate.
What is the SMILES notation for S-methyl 2-[3-fluoro-5-[3-(propan-2-ylamino)cyclobutyl]oxyphenoxy]ethanethioate?
The canonical SMILES for S-methyl 2-[3-fluoro-5-[3-(propan-2-ylamino)cyclobutyl]oxyphenoxy]ethanethioate is CSC(=O)COc1cc(F)cc(OC2CC(NC(C)C)C2)c1.
What is the InChIKey of S-methyl 2-[3-fluoro-5-[3-(propan-2-ylamino)cyclobutyl]oxyphenoxy]ethanethioate?
The InChIKey is JCSNTVUOZFGPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3S/c1-10(2)18-12-6-15(7-12)21-14-5-11(17)4-13(8-14)20-9-16(19)22-3/h4-5,8,10,12,15,18H,6-7,9H2,1-3H3.
What are the key properties of S-methyl 2-[3-fluoro-5-[3-(propan-2-ylamino)cyclobutyl]oxyphenoxy]ethanethioate?
S-methyl 2-[3-fluoro-5-[3-(propan-2-ylamino)cyclobutyl]oxyphenoxy]ethanethioate has a molecular weight of 327.42 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2-[3-fluoro-5-[3-(propan-2-ylamino)cyclobutyl]oxyphenoxy]ethanethioate is sourced from PubChem (CID 134582859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).