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

C16H18FNOS — CID 79147632

IUPAC4-fluoro-2-[3-(3-methylphenoxy)propylsulfanyl]aniline
SMILESCc1cccc(OCCCSc2cc(F)ccc2N)c1
InChIInChI=1S/C16H18FNOS/c1-12-4-2-5-14(10-12)19-8-3-9-20-16-11-13(17)6-7-15(16)18/h2,4-7,10-11H,3,8-9,18H2,1H3
InChIKeyTUXQQSKZKGGADV-UHFFFAOYSA-N
MW291.39 g/mol
LogP4.28
Rot. Bonds6

About 4-fluoro-2-[3-(3-methylphenoxy)propylsulfanyl]aniline

4-fluoro-2-[3-(3-methylphenoxy)propylsulfanyl]aniline (PubChem CID 79147632) has the molecular formula C16H18FNOS and a molecular weight of 291.39 g/mol. Its IUPAC name is 4-fluoro-2-[3-(3-methylphenoxy)propylsulfanyl]aniline.

Molecular Properties

Compound Name4-fluoro-2-[3-(3-methylphenoxy)propylsulfanyl]aniline
PubChem CID79147632
Molecular FormulaC16H18FNOS
Molecular Weight291.39 g/mol
Exact Mass291.11
IUPAC Name4-fluoro-2-[3-(3-methylphenoxy)propylsulfanyl]aniline
SMILESCc1cccc(OCCCSc2cc(F)ccc2N)c1
InChIInChI=1S/C16H18FNOS/c1-12-4-2-5-14(10-12)19-8-3-9-20-16-11-13(17)6-7-15(16)18/h2,4-7,10-11H,3,8-9,18H2,1H3
InChIKeyTUXQQSKZKGGADV-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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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[3-(3-methylphenoxy)propylsulfanyl]aniline?
The IUPAC name of 4-fluoro-2-[3-(3-methylphenoxy)propylsulfanyl]aniline (CID 79147632) is 4-fluoro-2-[3-(3-methylphenoxy)propylsulfanyl]aniline.
What is the SMILES notation for 4-fluoro-2-[3-(3-methylphenoxy)propylsulfanyl]aniline?
The canonical SMILES for 4-fluoro-2-[3-(3-methylphenoxy)propylsulfanyl]aniline is Cc1cccc(OCCCSc2cc(F)ccc2N)c1.
What is the InChIKey of 4-fluoro-2-[3-(3-methylphenoxy)propylsulfanyl]aniline?
The InChIKey is TUXQQSKZKGGADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNOS/c1-12-4-2-5-14(10-12)19-8-3-9-20-16-11-13(17)6-7-15(16)18/h2,4-7,10-11H,3,8-9,18H2,1H3.
What are the key properties of 4-fluoro-2-[3-(3-methylphenoxy)propylsulfanyl]aniline?
4-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 4-fluoro-2-[3-(3-methylphenoxy)propylsulfanyl]aniline is sourced from PubChem (CID 79147632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).