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

C12H12BrNOS — CID 107779875

IUPAC3-bromo-4-[(2-methylfuran-3-yl)sulfanylmethyl]aniline
SMILESCc1occc1SCc1ccc(N)cc1Br
InChIInChI=1S/C12H12BrNOS/c1-8-12(4-5-15-8)16-7-9-2-3-10(14)6-11(9)13/h2-6H,7,14H2,1H3
InChIKeyUEKHVXAJGTUOTR-UHFFFAOYSA-N
MW298.20 g/mol
LogP4.23
Rot. Bonds3

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

3-bromo-4-[(2-methylfuran-3-yl)sulfanylmethyl]aniline (PubChem CID 107779875) has the molecular formula C12H12BrNOS and a molecular weight of 298.20 g/mol. Its IUPAC name is 3-bromo-4-[(2-methylfuran-3-yl)sulfanylmethyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[(2-methylfuran-3-yl)sulfanylmethyl]aniline
PubChem CID107779875
Molecular FormulaC12H12BrNOS
Molecular Weight298.20 g/mol
Exact Mass296.98
IUPAC Name3-bromo-4-[(2-methylfuran-3-yl)sulfanylmethyl]aniline
SMILESCc1occc1SCc1ccc(N)cc1Br
InChIInChI=1S/C12H12BrNOS/c1-8-12(4-5-15-8)16-7-9-2-3-10(14)6-11(9)13/h2-6H,7,14H2,1H3
InChIKeyUEKHVXAJGTUOTR-UHFFFAOYSA-N
XLogP4.23
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 54.23
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 3-bromo-4-[(2-methylfuran-3-yl)sulfanylmethyl]aniline?
The IUPAC name of 3-bromo-4-[(2-methylfuran-3-yl)sulfanylmethyl]aniline (CID 107779875) is 3-bromo-4-[(2-methylfuran-3-yl)sulfanylmethyl]aniline.
What is the SMILES notation for 3-bromo-4-[(2-methylfuran-3-yl)sulfanylmethyl]aniline?
The canonical SMILES for 3-bromo-4-[(2-methylfuran-3-yl)sulfanylmethyl]aniline is Cc1occc1SCc1ccc(N)cc1Br.
What is the InChIKey of 3-bromo-4-[(2-methylfuran-3-yl)sulfanylmethyl]aniline?
The InChIKey is UEKHVXAJGTUOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNOS/c1-8-12(4-5-15-8)16-7-9-2-3-10(14)6-11(9)13/h2-6H,7,14H2,1H3.
What are the key properties of 3-bromo-4-[(2-methylfuran-3-yl)sulfanylmethyl]aniline?
3-bromo-4-[(2-methylfuran-3-yl)sulfanylmethyl]aniline has a molecular weight of 298.20 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2-methylfuran-3-yl)sulfanylmethyl]aniline is sourced from PubChem (CID 107779875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).