5-fluoro-2-methoxy-4-(oxolan-2-ylmethylsulfanyl)aniline

C12H16FNO2S — CID 107260230

IUPAC5-fluoro-2-methoxy-4-(oxolan-2-ylmethylsulfanyl)aniline
SMILESCOc1cc(SCC2CCCO2)c(F)cc1N
InChIInChI=1S/C12H16FNO2S/c1-15-11-6-12(9(13)5-10(11)14)17-7-8-3-2-4-16-8/h5-6,8H,2-4,7,14H2,1H3
InChIKeyMNEOHCDPJPSLQA-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.69
Rot. Bonds4

About 5-fluoro-2-methoxy-4-(oxolan-2-ylmethylsulfanyl)aniline

5-fluoro-2-methoxy-4-(oxolan-2-ylmethylsulfanyl)aniline (PubChem CID 107260230) has the molecular formula C12H16FNO2S and a molecular weight of 257.33 g/mol. Its IUPAC name is 5-fluoro-2-methoxy-4-(oxolan-2-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name5-fluoro-2-methoxy-4-(oxolan-2-ylmethylsulfanyl)aniline
PubChem CID107260230
Molecular FormulaC12H16FNO2S
Molecular Weight257.33 g/mol
Exact Mass257.09
IUPAC Name5-fluoro-2-methoxy-4-(oxolan-2-ylmethylsulfanyl)aniline
SMILESCOc1cc(SCC2CCCO2)c(F)cc1N
InChIInChI=1S/C12H16FNO2S/c1-15-11-6-12(9(13)5-10(11)14)17-7-8-3-2-4-16-8/h5-6,8H,2-4,7,14H2,1H3
InChIKeyMNEOHCDPJPSLQA-UHFFFAOYSA-N
XLogP2.69
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-(oxolan-2-ylmethylsulfanyl)-4-propan-2-yloxyaniline
CID 106493994
(1R)-1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol
CID 106496639
4-fluoro-5-methoxy-1-N-[2-(oxolan-2-yl)ethyl]benzene-1,2-diamine
CID 63598542
5-fluoro-2-methoxy-4-propylsulfanylaniline
CID 107260157
4-bromo-5-fluoro-2-(oxolan-2-ylmethoxy)aniline
CID 116736428
1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]-N-methylethanamine
CID 106494705
1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]-N-methylmethanamine
CID 106496521
4-chloro-5-fluoro-6-(oxolan-2-ylmethylsulfanyl)benzene-1,3-diamine
CID 106494052
[2-fluoro-6-(oxolan-2-ylmethylsulfanyl)phenyl]methanamine
CID 106494963
[4-methyl-2-(oxolan-2-ylmethylsulfanyl)phenyl]methanamine
CID 106494989
3-methoxy-4-[2-(oxolan-2-yl)ethylsulfanyl]aniline
CID 79830443
[1-(4-fluoro-3-methoxyphenyl)-3-(oxolan-2-yl)propyl]hydrazine
CID 105314273

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methoxy-4-(oxolan-2-ylmethylsulfanyl)aniline?
The IUPAC name of 5-fluoro-2-methoxy-4-(oxolan-2-ylmethylsulfanyl)aniline (CID 107260230) is 5-fluoro-2-methoxy-4-(oxolan-2-ylmethylsulfanyl)aniline.
What is the SMILES notation for 5-fluoro-2-methoxy-4-(oxolan-2-ylmethylsulfanyl)aniline?
The canonical SMILES for 5-fluoro-2-methoxy-4-(oxolan-2-ylmethylsulfanyl)aniline is COc1cc(SCC2CCCO2)c(F)cc1N.
What is the InChIKey of 5-fluoro-2-methoxy-4-(oxolan-2-ylmethylsulfanyl)aniline?
The InChIKey is MNEOHCDPJPSLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2S/c1-15-11-6-12(9(13)5-10(11)14)17-7-8-3-2-4-16-8/h5-6,8H,2-4,7,14H2,1H3.
What are the key properties of 5-fluoro-2-methoxy-4-(oxolan-2-ylmethylsulfanyl)aniline?
5-fluoro-2-methoxy-4-(oxolan-2-ylmethylsulfanyl)aniline has a molecular weight of 257.33 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methoxy-4-(oxolan-2-ylmethylsulfanyl)aniline is sourced from PubChem (CID 107260230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).