2-fluoro-4-[(2-methylfuran-3-yl)sulfanylmethyl]aniline

C12H12FNOS — CID 107779898

IUPAC2-fluoro-4-[(2-methylfuran-3-yl)sulfanylmethyl]aniline
SMILESCc1occc1SCc1ccc(N)c(F)c1
InChIInChI=1S/C12H12FNOS/c1-8-12(4-5-15-8)16-7-9-2-3-11(14)10(13)6-9/h2-6H,7,14H2,1H3
InChIKeyXRUITJILGIDQRE-UHFFFAOYSA-N
MW237.30 g/mol
LogP3.60
Rot. Bonds3

About 2-fluoro-4-[(2-methylfuran-3-yl)sulfanylmethyl]aniline

2-fluoro-4-[(2-methylfuran-3-yl)sulfanylmethyl]aniline (PubChem CID 107779898) has the molecular formula C12H12FNOS and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-fluoro-4-[(2-methylfuran-3-yl)sulfanylmethyl]aniline.

Molecular Properties

Compound Name2-fluoro-4-[(2-methylfuran-3-yl)sulfanylmethyl]aniline
PubChem CID107779898
Molecular FormulaC12H12FNOS
Molecular Weight237.30 g/mol
Exact Mass237.06
IUPAC Name2-fluoro-4-[(2-methylfuran-3-yl)sulfanylmethyl]aniline
SMILESCc1occc1SCc1ccc(N)c(F)c1
InChIInChI=1S/C12H12FNOS/c1-8-12(4-5-15-8)16-7-9-2-3-11(14)10(13)6-9/h2-6H,7,14H2,1H3
InChIKeyXRUITJILGIDQRE-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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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(2-methylfuran-3-yl)sulfanylmethyl]aniline?
The IUPAC name of 2-fluoro-4-[(2-methylfuran-3-yl)sulfanylmethyl]aniline (CID 107779898) is 2-fluoro-4-[(2-methylfuran-3-yl)sulfanylmethyl]aniline.
What is the SMILES notation for 2-fluoro-4-[(2-methylfuran-3-yl)sulfanylmethyl]aniline?
The canonical SMILES for 2-fluoro-4-[(2-methylfuran-3-yl)sulfanylmethyl]aniline is Cc1occc1SCc1ccc(N)c(F)c1.
What is the InChIKey of 2-fluoro-4-[(2-methylfuran-3-yl)sulfanylmethyl]aniline?
The InChIKey is XRUITJILGIDQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNOS/c1-8-12(4-5-15-8)16-7-9-2-3-11(14)10(13)6-9/h2-6H,7,14H2,1H3.
What are the key properties of 2-fluoro-4-[(2-methylfuran-3-yl)sulfanylmethyl]aniline?
2-fluoro-4-[(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 2-fluoro-4-[(2-methylfuran-3-yl)sulfanylmethyl]aniline is sourced from PubChem (CID 107779898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).