1-(4-bromophenyl)sulfanyl-3-(furan-3-yl)propan-2-amine

C13H14BrNOS — CID 83175056

IUPAC1-(4-bromophenyl)sulfanyl-3-(furan-3-yl)propan-2-amine
SMILESNC(CSc1ccc(Br)cc1)Cc1ccoc1
InChIInChI=1S/C13H14BrNOS/c14-11-1-3-13(4-2-11)17-9-12(15)7-10-5-6-16-8-10/h1-6,8,12H,7,9,15H2
InChIKeyQKLDRLJQILMHDE-UHFFFAOYSA-N
MW312.23 g/mol
LogP3.70
Rot. Bonds5

About 1-(4-bromophenyl)sulfanyl-3-(furan-3-yl)propan-2-amine

1-(4-bromophenyl)sulfanyl-3-(furan-3-yl)propan-2-amine (PubChem CID 83175056) has the molecular formula C13H14BrNOS and a molecular weight of 312.23 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfanyl-3-(furan-3-yl)propan-2-amine.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfanyl-3-(furan-3-yl)propan-2-amine
PubChem CID83175056
Molecular FormulaC13H14BrNOS
Molecular Weight312.23 g/mol
Exact Mass311.00
IUPAC Name1-(4-bromophenyl)sulfanyl-3-(furan-3-yl)propan-2-amine
SMILESNC(CSc1ccc(Br)cc1)Cc1ccoc1
InChIInChI=1S/C13H14BrNOS/c14-11-1-3-13(4-2-11)17-9-12(15)7-10-5-6-16-8-10/h1-6,8,12H,7,9,15H2
InChIKeyQKLDRLJQILMHDE-UHFFFAOYSA-N
XLogP3.70
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfanyl-3-(furan-3-yl)propan-2-amine?
The IUPAC name of 1-(4-bromophenyl)sulfanyl-3-(furan-3-yl)propan-2-amine (CID 83175056) is 1-(4-bromophenyl)sulfanyl-3-(furan-3-yl)propan-2-amine.
What is the SMILES notation for 1-(4-bromophenyl)sulfanyl-3-(furan-3-yl)propan-2-amine?
The canonical SMILES for 1-(4-bromophenyl)sulfanyl-3-(furan-3-yl)propan-2-amine is NC(CSc1ccc(Br)cc1)Cc1ccoc1.
What is the InChIKey of 1-(4-bromophenyl)sulfanyl-3-(furan-3-yl)propan-2-amine?
The InChIKey is QKLDRLJQILMHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNOS/c14-11-1-3-13(4-2-11)17-9-12(15)7-10-5-6-16-8-10/h1-6,8,12H,7,9,15H2.
What are the key properties of 1-(4-bromophenyl)sulfanyl-3-(furan-3-yl)propan-2-amine?
1-(4-bromophenyl)sulfanyl-3-(furan-3-yl)propan-2-amine has a molecular weight of 312.23 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfanyl-3-(furan-3-yl)propan-2-amine is sourced from PubChem (CID 83175056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).