methyl 2-(4-bromoanilino)-2-(thiolan-3-yl)acetate

C13H16BrNO2S — CID 107133028

IUPACmethyl 2-(4-bromoanilino)-2-(thiolan-3-yl)acetate
SMILESCOC(=O)C(Nc1ccc(Br)cc1)C1CCSC1
InChIInChI=1S/C13H16BrNO2S/c1-17-13(16)12(9-6-7-18-8-9)15-11-4-2-10(14)3-5-11/h2-5,9,12,15H,6-8H2,1H3
InChIKeyYUDWZTRUSWDTNY-UHFFFAOYSA-N
MW330.25 g/mol
LogP3.16
Rot. Bonds4

About methyl 2-(4-bromoanilino)-2-(thiolan-3-yl)acetate

methyl 2-(4-bromoanilino)-2-(thiolan-3-yl)acetate (PubChem CID 107133028) has the molecular formula C13H16BrNO2S and a molecular weight of 330.25 g/mol. Its IUPAC name is methyl 2-(4-bromoanilino)-2-(thiolan-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-bromoanilino)-2-(thiolan-3-yl)acetate
PubChem CID107133028
Molecular FormulaC13H16BrNO2S
Molecular Weight330.25 g/mol
Exact Mass329.01
IUPAC Namemethyl 2-(4-bromoanilino)-2-(thiolan-3-yl)acetate
SMILESCOC(=O)C(Nc1ccc(Br)cc1)C1CCSC1
InChIInChI=1S/C13H16BrNO2S/c1-17-13(16)12(9-6-7-18-8-9)15-11-4-2-10(14)3-5-11/h2-5,9,12,15H,6-8H2,1H3
InChIKeyYUDWZTRUSWDTNY-UHFFFAOYSA-N
XLogP3.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-(4-bromoanilino)-2-(thiolan-3-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromoanilino)-2-(thiolan-3-yl)acetate?
The IUPAC name of methyl 2-(4-bromoanilino)-2-(thiolan-3-yl)acetate (CID 107133028) is methyl 2-(4-bromoanilino)-2-(thiolan-3-yl)acetate.
What is the SMILES notation for methyl 2-(4-bromoanilino)-2-(thiolan-3-yl)acetate?
The canonical SMILES for methyl 2-(4-bromoanilino)-2-(thiolan-3-yl)acetate is COC(=O)C(Nc1ccc(Br)cc1)C1CCSC1.
What is the InChIKey of methyl 2-(4-bromoanilino)-2-(thiolan-3-yl)acetate?
The InChIKey is YUDWZTRUSWDTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2S/c1-17-13(16)12(9-6-7-18-8-9)15-11-4-2-10(14)3-5-11/h2-5,9,12,15H,6-8H2,1H3.
What are the key properties of methyl 2-(4-bromoanilino)-2-(thiolan-3-yl)acetate?
methyl 2-(4-bromoanilino)-2-(thiolan-3-yl)acetate has a molecular weight of 330.25 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromoanilino)-2-(thiolan-3-yl)acetate is sourced from PubChem (CID 107133028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).