3-(4-bromophenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propanoic acid

C13H16BrNO2S — CID 63917649

IUPAC3-(4-bromophenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propanoic acid
SMILESCNC(CSc1ccc(Br)cc1)(C(=O)O)C1CC1
InChIInChI=1S/C13H16BrNO2S/c1-15-13(12(16)17,9-2-3-9)8-18-11-6-4-10(14)5-7-11/h4-7,9,15H,2-3,8H2,1H3,(H,16,17)
InChIKeyVSIMERVEDRDHIP-UHFFFAOYSA-N
MW330.25 g/mol
LogP2.99
Rot. Bonds6

About 3-(4-bromophenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propanoic acid

3-(4-bromophenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propanoic acid (PubChem CID 63917649) has the molecular formula C13H16BrNO2S and a molecular weight of 330.25 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propanoic acid
PubChem CID63917649
Molecular FormulaC13H16BrNO2S
Molecular Weight330.25 g/mol
Exact Mass329.01
IUPAC Name3-(4-bromophenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propanoic acid
SMILESCNC(CSc1ccc(Br)cc1)(C(=O)O)C1CC1
InChIInChI=1S/C13H16BrNO2S/c1-15-13(12(16)17,9-2-3-9)8-18-11-6-4-10(14)5-7-11/h4-7,9,15H,2-3,8H2,1H3,(H,16,17)
InChIKeyVSIMERVEDRDHIP-UHFFFAOYSA-N
XLogP2.99
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propanoic acid?
The IUPAC name of 3-(4-bromophenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propanoic acid (CID 63917649) is 3-(4-bromophenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propanoic acid.
What is the SMILES notation for 3-(4-bromophenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propanoic acid?
The canonical SMILES for 3-(4-bromophenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propanoic acid is CNC(CSc1ccc(Br)cc1)(C(=O)O)C1CC1.
What is the InChIKey of 3-(4-bromophenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propanoic acid?
The InChIKey is VSIMERVEDRDHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2S/c1-15-13(12(16)17,9-2-3-9)8-18-11-6-4-10(14)5-7-11/h4-7,9,15H,2-3,8H2,1H3,(H,16,17).
What are the key properties of 3-(4-bromophenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propanoic acid?
3-(4-bromophenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propanoic acid has a molecular weight of 330.25 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propanoic acid is sourced from PubChem (CID 63917649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).