[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]methanamine

C12H16FNOS — CID 62996481

IUPAC[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]methanamine
SMILESNCc1ccc(SC2CCOCC2)c(F)c1
InChIInChI=1S/C12H16FNOS/c13-11-7-9(8-14)1-2-12(11)16-10-3-5-15-6-4-10/h1-2,7,10H,3-6,8,14H2
InChIKeySBEGDOVNVJKWBV-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.56
Rot. Bonds3

About [3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]methanamine

[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]methanamine (PubChem CID 62996481) has the molecular formula C12H16FNOS and a molecular weight of 241.33 g/mol. Its IUPAC name is [3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]methanamine.

Molecular Properties

Compound Name[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]methanamine
PubChem CID62996481
Molecular FormulaC12H16FNOS
Molecular Weight241.33 g/mol
Exact Mass241.09
IUPAC Name[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]methanamine
SMILESNCc1ccc(SC2CCOCC2)c(F)c1
InChIInChI=1S/C12H16FNOS/c13-11-7-9(8-14)1-2-12(11)16-10-3-5-15-6-4-10/h1-2,7,10H,3-6,8,14H2
InChIKeySBEGDOVNVJKWBV-UHFFFAOYSA-N
XLogP2.56
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]methanamine?
The IUPAC name of [3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]methanamine (CID 62996481) is [3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]methanamine.
What is the SMILES notation for [3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]methanamine?
The canonical SMILES for [3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]methanamine is NCc1ccc(SC2CCOCC2)c(F)c1.
What is the InChIKey of [3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]methanamine?
The InChIKey is SBEGDOVNVJKWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNOS/c13-11-7-9(8-14)1-2-12(11)16-10-3-5-15-6-4-10/h1-2,7,10H,3-6,8,14H2.
What are the key properties of [3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]methanamine?
[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]methanamine has a molecular weight of 241.33 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]methanamine is sourced from PubChem (CID 62996481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).