[5-fluoro-2-(furan-2-ylmethylsulfanylmethyl)phenyl]methanamine

C13H14FNOS — CID 63289564

IUPAC[5-fluoro-2-(furan-2-ylmethylsulfanylmethyl)phenyl]methanamine
SMILESNCc1cc(F)ccc1CSCc1ccco1
InChIInChI=1S/C13H14FNOS/c14-12-4-3-10(11(6-12)7-15)8-17-9-13-2-1-5-16-13/h1-6H,7-9,15H2
InChIKeyKSZSVULBOSMXGW-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.31
Rot. Bonds5

About [5-fluoro-2-(furan-2-ylmethylsulfanylmethyl)phenyl]methanamine

[5-fluoro-2-(furan-2-ylmethylsulfanylmethyl)phenyl]methanamine (PubChem CID 63289564) has the molecular formula C13H14FNOS and a molecular weight of 251.33 g/mol. Its IUPAC name is [5-fluoro-2-(furan-2-ylmethylsulfanylmethyl)phenyl]methanamine.

Molecular Properties

Compound Name[5-fluoro-2-(furan-2-ylmethylsulfanylmethyl)phenyl]methanamine
PubChem CID63289564
Molecular FormulaC13H14FNOS
Molecular Weight251.33 g/mol
Exact Mass251.08
IUPAC Name[5-fluoro-2-(furan-2-ylmethylsulfanylmethyl)phenyl]methanamine
SMILESNCc1cc(F)ccc1CSCc1ccco1
InChIInChI=1S/C13H14FNOS/c14-12-4-3-10(11(6-12)7-15)8-17-9-13-2-1-5-16-13/h1-6H,7-9,15H2
InChIKeyKSZSVULBOSMXGW-UHFFFAOYSA-N
XLogP3.31
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-(furan-2-ylmethylsulfanylmethyl)phenyl]methanamine?
The IUPAC name of [5-fluoro-2-(furan-2-ylmethylsulfanylmethyl)phenyl]methanamine (CID 63289564) is [5-fluoro-2-(furan-2-ylmethylsulfanylmethyl)phenyl]methanamine.
What is the SMILES notation for [5-fluoro-2-(furan-2-ylmethylsulfanylmethyl)phenyl]methanamine?
The canonical SMILES for [5-fluoro-2-(furan-2-ylmethylsulfanylmethyl)phenyl]methanamine is NCc1cc(F)ccc1CSCc1ccco1.
What is the InChIKey of [5-fluoro-2-(furan-2-ylmethylsulfanylmethyl)phenyl]methanamine?
The InChIKey is KSZSVULBOSMXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNOS/c14-12-4-3-10(11(6-12)7-15)8-17-9-13-2-1-5-16-13/h1-6H,7-9,15H2.
What are the key properties of [5-fluoro-2-(furan-2-ylmethylsulfanylmethyl)phenyl]methanamine?
[5-fluoro-2-(furan-2-ylmethylsulfanylmethyl)phenyl]methanamine has a molecular weight of 251.33 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-(furan-2-ylmethylsulfanylmethyl)phenyl]methanamine is sourced from PubChem (CID 63289564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).