4-(5,5-difluorooxan-2-yl)-2-methylsulfanylaniline

C12H15F2NOS — CID 142334200

IUPAC4-(5,5-difluorooxan-2-yl)-2-methylsulfanylaniline
SMILESCSc1cc(C2CCC(F)(F)CO2)ccc1N
InChIInChI=1S/C12H15F2NOS/c1-17-11-6-8(2-3-9(11)15)10-4-5-12(13,14)7-16-10/h2-3,6,10H,4-5,7,15H2,1H3
InChIKeyDWOPTOFUFMLVPX-UHFFFAOYSA-N
MW259.32 g/mol
LogP3.48
Rot. Bonds2

About 4-(5,5-difluorooxan-2-yl)-2-methylsulfanylaniline

4-(5,5-difluorooxan-2-yl)-2-methylsulfanylaniline (PubChem CID 142334200) has the molecular formula C12H15F2NOS and a molecular weight of 259.32 g/mol. Its IUPAC name is 4-(5,5-difluorooxan-2-yl)-2-methylsulfanylaniline.

Molecular Properties

Compound Name4-(5,5-difluorooxan-2-yl)-2-methylsulfanylaniline
PubChem CID142334200
Molecular FormulaC12H15F2NOS
Molecular Weight259.32 g/mol
Exact Mass259.08
IUPAC Name4-(5,5-difluorooxan-2-yl)-2-methylsulfanylaniline
SMILESCSc1cc(C2CCC(F)(F)CO2)ccc1N
InChIInChI=1S/C12H15F2NOS/c1-17-11-6-8(2-3-9(11)15)10-4-5-12(13,14)7-16-10/h2-3,6,10H,4-5,7,15H2,1H3
InChIKeyDWOPTOFUFMLVPX-UHFFFAOYSA-N
XLogP3.48
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 53.48
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 4-(5,5-difluorooxan-2-yl)-2-methylsulfanylaniline?
The IUPAC name of 4-(5,5-difluorooxan-2-yl)-2-methylsulfanylaniline (CID 142334200) is 4-(5,5-difluorooxan-2-yl)-2-methylsulfanylaniline.
What is the SMILES notation for 4-(5,5-difluorooxan-2-yl)-2-methylsulfanylaniline?
The canonical SMILES for 4-(5,5-difluorooxan-2-yl)-2-methylsulfanylaniline is CSc1cc(C2CCC(F)(F)CO2)ccc1N.
What is the InChIKey of 4-(5,5-difluorooxan-2-yl)-2-methylsulfanylaniline?
The InChIKey is DWOPTOFUFMLVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NOS/c1-17-11-6-8(2-3-9(11)15)10-4-5-12(13,14)7-16-10/h2-3,6,10H,4-5,7,15H2,1H3.
What are the key properties of 4-(5,5-difluorooxan-2-yl)-2-methylsulfanylaniline?
4-(5,5-difluorooxan-2-yl)-2-methylsulfanylaniline has a molecular weight of 259.32 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-difluorooxan-2-yl)-2-methylsulfanylaniline is sourced from PubChem (CID 142334200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).