5-fluoro-2-[3-(3-methylphenoxy)propylsulfanyl]aniline

C16H18FNOS — CID 43304103

IUPAC5-fluoro-2-[3-(3-methylphenoxy)propylsulfanyl]aniline
SMILESCc1cccc(OCCCSc2ccc(F)cc2N)c1
InChIInChI=1S/C16H18FNOS/c1-12-4-2-5-14(10-12)19-8-3-9-20-16-7-6-13(17)11-15(16)18/h2,4-7,10-11H,3,8-9,18H2,1H3
InChIKeyRSKHUDXDZITIGX-UHFFFAOYSA-N
MW291.39 g/mol
LogP4.28
Rot. Bonds6

About 5-fluoro-2-[3-(3-methylphenoxy)propylsulfanyl]aniline

5-fluoro-2-[3-(3-methylphenoxy)propylsulfanyl]aniline (PubChem CID 43304103) has the molecular formula C16H18FNOS and a molecular weight of 291.39 g/mol. Its IUPAC name is 5-fluoro-2-[3-(3-methylphenoxy)propylsulfanyl]aniline.

Molecular Properties

Compound Name5-fluoro-2-[3-(3-methylphenoxy)propylsulfanyl]aniline
PubChem CID43304103
Molecular FormulaC16H18FNOS
Molecular Weight291.39 g/mol
Exact Mass291.11
IUPAC Name5-fluoro-2-[3-(3-methylphenoxy)propylsulfanyl]aniline
SMILESCc1cccc(OCCCSc2ccc(F)cc2N)c1
InChIInChI=1S/C16H18FNOS/c1-12-4-2-5-14(10-12)19-8-3-9-20-16-7-6-13(17)11-15(16)18/h2,4-7,10-11H,3,8-9,18H2,1H3
InChIKeyRSKHUDXDZITIGX-UHFFFAOYSA-N
XLogP4.28
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-((Dimethylamino)methyl)-4-(3-fluoropropoxy)phenylthio)-5-fluorobenzenamine
CID 24749952
2-(2-((Dimethylamino)methyl)-4-(2-fluoroethoxy)phenylthio)-5-fluoro-benzenamine
CID 24749837
2-(2-((Dimethylamino)methyl)-4-(2-fluoroethoxy)phenylthio)-benzenamine
CID 24750311
(Z)-3-amino-3-(2-aminophenyl)sulfanyl-2-(3-phenoxyphenyl)prop-2-enenitrile
CID 22743098
2-(2-((Dimethylamino)methyl)-4-(3-fluoropropoxy)phenylthio)-benzenamine
CID 24750421
2-(2'-((Dimethylamino)methyl)-4'-(3-[18F]fluoropropoxy)-phenylthio)benzenamine
CID 24748888
2-(2-((Dimethylamino)methyl)-4-(methoxy)phenylthio)benzenamine
CID 24749953
2-(4-(2-Amino-4-fluoro-phenylthio)-3-((dimethylamino)methyl)phenoxy)ethanol
CID 24749955
2-[1-(4-Ethoxyphenyl)-2-nitroethyl]sulfanylaniline
CID 340719
2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl(18F)aniline
CID 24748883
2-[2-[(dimethylamino)methyl]-4-(3-(18F)fluoropropoxy)phenyl]sulfanyl-5-fluoro(18F)aniline
CID 24748982
2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl-5-fluoro(18F)aniline
CID 24750084

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[3-(3-methylphenoxy)propylsulfanyl]aniline?
The IUPAC name of 5-fluoro-2-[3-(3-methylphenoxy)propylsulfanyl]aniline (CID 43304103) is 5-fluoro-2-[3-(3-methylphenoxy)propylsulfanyl]aniline.
What is the SMILES notation for 5-fluoro-2-[3-(3-methylphenoxy)propylsulfanyl]aniline?
The canonical SMILES for 5-fluoro-2-[3-(3-methylphenoxy)propylsulfanyl]aniline is Cc1cccc(OCCCSc2ccc(F)cc2N)c1.
What is the InChIKey of 5-fluoro-2-[3-(3-methylphenoxy)propylsulfanyl]aniline?
The InChIKey is RSKHUDXDZITIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNOS/c1-12-4-2-5-14(10-12)19-8-3-9-20-16-7-6-13(17)11-15(16)18/h2,4-7,10-11H,3,8-9,18H2,1H3.
What are the key properties of 5-fluoro-2-[3-(3-methylphenoxy)propylsulfanyl]aniline?
5-fluoro-2-[3-(3-methylphenoxy)propylsulfanyl]aniline has a molecular weight of 291.39 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[3-(3-methylphenoxy)propylsulfanyl]aniline is sourced from PubChem (CID 43304103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).