2-benzylsulfanyl-5-fluoro-4-propoxyaniline

C16H18FNOS — CID 63594237

IUPAC2-benzylsulfanyl-5-fluoro-4-propoxyaniline
SMILESCCCOc1cc(SCc2ccccc2)c(N)cc1F
InChIInChI=1S/C16H18FNOS/c1-2-8-19-15-10-16(14(18)9-13(15)17)20-11-12-6-4-3-5-7-12/h3-7,9-10H,2,8,11,18H2,1H3
InChIKeyQQTRISAGCRYMSB-UHFFFAOYSA-N
MW291.39 g/mol
LogP4.49
Rot. Bonds6

About 2-benzylsulfanyl-5-fluoro-4-propoxyaniline

2-benzylsulfanyl-5-fluoro-4-propoxyaniline (PubChem CID 63594237) has the molecular formula C16H18FNOS and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-fluoro-4-propoxyaniline.

Molecular Properties

Compound Name2-benzylsulfanyl-5-fluoro-4-propoxyaniline
PubChem CID63594237
Molecular FormulaC16H18FNOS
Molecular Weight291.39 g/mol
Exact Mass291.11
IUPAC Name2-benzylsulfanyl-5-fluoro-4-propoxyaniline
SMILESCCCOc1cc(SCc2ccccc2)c(N)cc1F
InChIInChI=1S/C16H18FNOS/c1-2-8-19-15-10-16(14(18)9-13(15)17)20-11-12-6-4-3-5-7-12/h3-7,9-10H,2,8,11,18H2,1H3
InChIKeyQQTRISAGCRYMSB-UHFFFAOYSA-N
XLogP4.49
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 ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-fluoro-4-propoxyaniline?
The IUPAC name of 2-benzylsulfanyl-5-fluoro-4-propoxyaniline (CID 63594237) is 2-benzylsulfanyl-5-fluoro-4-propoxyaniline.
What is the SMILES notation for 2-benzylsulfanyl-5-fluoro-4-propoxyaniline?
The canonical SMILES for 2-benzylsulfanyl-5-fluoro-4-propoxyaniline is CCCOc1cc(SCc2ccccc2)c(N)cc1F.
What is the InChIKey of 2-benzylsulfanyl-5-fluoro-4-propoxyaniline?
The InChIKey is QQTRISAGCRYMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNOS/c1-2-8-19-15-10-16(14(18)9-13(15)17)20-11-12-6-4-3-5-7-12/h3-7,9-10H,2,8,11,18H2,1H3.
What are the key properties of 2-benzylsulfanyl-5-fluoro-4-propoxyaniline?
2-benzylsulfanyl-5-fluoro-4-propoxyaniline has a molecular weight of 291.39 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-fluoro-4-propoxyaniline is sourced from PubChem (CID 63594237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).