3-fluoro-5-[(2-methylfuran-3-yl)sulfanylmethyl]aniline

C12H12FNOS — CID 107779857

IUPAC3-fluoro-5-[(2-methylfuran-3-yl)sulfanylmethyl]aniline
SMILESCc1occc1SCc1cc(N)cc(F)c1
InChIInChI=1S/C12H12FNOS/c1-8-12(2-3-15-8)16-7-9-4-10(13)6-11(14)5-9/h2-6H,7,14H2,1H3
InChIKeyITHBMAFWYOVRAM-UHFFFAOYSA-N
MW237.30 g/mol
LogP3.60
Rot. Bonds3

About 3-fluoro-5-[(2-methylfuran-3-yl)sulfanylmethyl]aniline

3-fluoro-5-[(2-methylfuran-3-yl)sulfanylmethyl]aniline (PubChem CID 107779857) has the molecular formula C12H12FNOS and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-fluoro-5-[(2-methylfuran-3-yl)sulfanylmethyl]aniline.

Molecular Properties

Compound Name3-fluoro-5-[(2-methylfuran-3-yl)sulfanylmethyl]aniline
PubChem CID107779857
Molecular FormulaC12H12FNOS
Molecular Weight237.30 g/mol
Exact Mass237.06
IUPAC Name3-fluoro-5-[(2-methylfuran-3-yl)sulfanylmethyl]aniline
SMILESCc1occc1SCc1cc(N)cc(F)c1
InChIInChI=1S/C12H12FNOS/c1-8-12(2-3-15-8)16-7-9-4-10(13)6-11(14)5-9/h2-6H,7,14H2,1H3
InChIKeyITHBMAFWYOVRAM-UHFFFAOYSA-N
XLogP3.60
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Fluoro-4-(furan-2-ylmethylsulfanyl)aniline
CID 28979196
2,6-Difluoro-3-(furan-3-ylsulfonylmethyl)aniline
CID 148361401
3-[(3-Azido-2,4-difluorophenyl)methylsulfonyl]furan
CID 158860885
4-(4-Fluorophenyl)-2-(furan-2-yl)-2,5-dihydro-1,5-benzothiazepine
CID 4119067
5-Fluoro-2-(furan-2-ylmethylsulfanyl)aniline
CID 28979200
2-(Furan-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline
CID 28979202
4-(Furan-2-ylmethylsulfanyl)-2-(trifluoromethyl)aniline
CID 28979205
2-[(5-Methylfuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline
CID 43251164
2-[(5-Bromofuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline
CID 43251165
Methyl 5-[(4-amino-2-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylate
CID 43303410
Methyl 2-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-3-carboxylate
CID 43303475
Methyl 3-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-2-carboxylate
CID 43303482

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(2-methylfuran-3-yl)sulfanylmethyl]aniline?
The IUPAC name of 3-fluoro-5-[(2-methylfuran-3-yl)sulfanylmethyl]aniline (CID 107779857) is 3-fluoro-5-[(2-methylfuran-3-yl)sulfanylmethyl]aniline.
What is the SMILES notation for 3-fluoro-5-[(2-methylfuran-3-yl)sulfanylmethyl]aniline?
The canonical SMILES for 3-fluoro-5-[(2-methylfuran-3-yl)sulfanylmethyl]aniline is Cc1occc1SCc1cc(N)cc(F)c1.
What is the InChIKey of 3-fluoro-5-[(2-methylfuran-3-yl)sulfanylmethyl]aniline?
The InChIKey is ITHBMAFWYOVRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNOS/c1-8-12(2-3-15-8)16-7-9-4-10(13)6-11(14)5-9/h2-6H,7,14H2,1H3.
What are the key properties of 3-fluoro-5-[(2-methylfuran-3-yl)sulfanylmethyl]aniline?
3-fluoro-5-[(2-methylfuran-3-yl)sulfanylmethyl]aniline has a molecular weight of 237.30 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(2-methylfuran-3-yl)sulfanylmethyl]aniline is sourced from PubChem (CID 107779857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).