5-fluoro-4-methyl-2-(oxan-4-ylsulfanyl)aniline

C12H16FNOS — CID 103591389

IUPAC5-fluoro-4-methyl-2-(oxan-4-ylsulfanyl)aniline
SMILESCc1cc(SC2CCOCC2)c(N)cc1F
InChIInChI=1S/C12H16FNOS/c1-8-6-12(11(14)7-10(8)13)16-9-2-4-15-5-3-9/h6-7,9H,2-5,14H2,1H3
InChIKeyYOBGONLQAJKDPM-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.99
Rot. Bonds2

About 5-fluoro-4-methyl-2-(oxan-4-ylsulfanyl)aniline

5-fluoro-4-methyl-2-(oxan-4-ylsulfanyl)aniline (PubChem CID 103591389) has the molecular formula C12H16FNOS and a molecular weight of 241.33 g/mol. Its IUPAC name is 5-fluoro-4-methyl-2-(oxan-4-ylsulfanyl)aniline.

Molecular Properties

Compound Name5-fluoro-4-methyl-2-(oxan-4-ylsulfanyl)aniline
PubChem CID103591389
Molecular FormulaC12H16FNOS
Molecular Weight241.33 g/mol
Exact Mass241.09
IUPAC Name5-fluoro-4-methyl-2-(oxan-4-ylsulfanyl)aniline
SMILESCc1cc(SC2CCOCC2)c(N)cc1F
InChIInChI=1S/C12H16FNOS/c1-8-6-12(11(14)7-10(8)13)16-9-2-4-15-5-3-9/h6-7,9H,2-5,14H2,1H3
InChIKeyYOBGONLQAJKDPM-UHFFFAOYSA-N
XLogP2.99
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.99
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 5-fluoro-4-methyl-2-(oxan-4-ylsulfanyl)aniline?
The IUPAC name of 5-fluoro-4-methyl-2-(oxan-4-ylsulfanyl)aniline (CID 103591389) is 5-fluoro-4-methyl-2-(oxan-4-ylsulfanyl)aniline.
What is the SMILES notation for 5-fluoro-4-methyl-2-(oxan-4-ylsulfanyl)aniline?
The canonical SMILES for 5-fluoro-4-methyl-2-(oxan-4-ylsulfanyl)aniline is Cc1cc(SC2CCOCC2)c(N)cc1F.
What is the InChIKey of 5-fluoro-4-methyl-2-(oxan-4-ylsulfanyl)aniline?
The InChIKey is YOBGONLQAJKDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNOS/c1-8-6-12(11(14)7-10(8)13)16-9-2-4-15-5-3-9/h6-7,9H,2-5,14H2,1H3.
What are the key properties of 5-fluoro-4-methyl-2-(oxan-4-ylsulfanyl)aniline?
5-fluoro-4-methyl-2-(oxan-4-ylsulfanyl)aniline has a molecular weight of 241.33 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-methyl-2-(oxan-4-ylsulfanyl)aniline is sourced from PubChem (CID 103591389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).