2-(3-bromophenoxy)-N-[(3S)-2-oxothiolan-3-yl]acetamide

C12H12BrNO3S — CID 155521438

IUPAC2-(3-bromophenoxy)-N-[(3S)-2-oxothiolan-3-yl]acetamide
SMILESO=C(COc1cccc(Br)c1)N[C@H]1CCSC1=O
InChIInChI=1S/C12H12BrNO3S/c13-8-2-1-3-9(6-8)17-7-11(15)14-10-4-5-18-12(10)16/h1-3,6,10H,4-5,7H2,(H,14,15)/t10-/m0/s1
InChIKeyHXJOCNJSIGGJQD-JTQLQIEISA-N
MW330.20 g/mol
LogP1.98
Rot. Bonds4

About 2-(3-bromophenoxy)-N-[(3S)-2-oxothiolan-3-yl]acetamide

2-(3-bromophenoxy)-N-[(3S)-2-oxothiolan-3-yl]acetamide (PubChem CID 155521438) has the molecular formula C12H12BrNO3S and a molecular weight of 330.20 g/mol. Its IUPAC name is 2-(3-bromophenoxy)-N-[(3S)-2-oxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-(3-bromophenoxy)-N-[(3S)-2-oxothiolan-3-yl]acetamide
PubChem CID155521438
Molecular FormulaC12H12BrNO3S
Molecular Weight330.20 g/mol
Exact Mass328.97
IUPAC Name2-(3-bromophenoxy)-N-[(3S)-2-oxothiolan-3-yl]acetamide
SMILESO=C(COc1cccc(Br)c1)N[C@H]1CCSC1=O
InChIInChI=1S/C12H12BrNO3S/c13-8-2-1-3-9(6-8)17-7-11(15)14-10-4-5-18-12(10)16/h1-3,6,10H,4-5,7H2,(H,14,15)/t10-/m0/s1
InChIKeyHXJOCNJSIGGJQD-JTQLQIEISA-N
XLogP1.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)-N-[(3S)-2-oxothiolan-3-yl]acetamide?
The IUPAC name of 2-(3-bromophenoxy)-N-[(3S)-2-oxothiolan-3-yl]acetamide (CID 155521438) is 2-(3-bromophenoxy)-N-[(3S)-2-oxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-(3-bromophenoxy)-N-[(3S)-2-oxothiolan-3-yl]acetamide?
The canonical SMILES for 2-(3-bromophenoxy)-N-[(3S)-2-oxothiolan-3-yl]acetamide is O=C(COc1cccc(Br)c1)N[C@H]1CCSC1=O.
What is the InChIKey of 2-(3-bromophenoxy)-N-[(3S)-2-oxothiolan-3-yl]acetamide?
The InChIKey is HXJOCNJSIGGJQD-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12BrNO3S/c13-8-2-1-3-9(6-8)17-7-11(15)14-10-4-5-18-12(10)16/h1-3,6,10H,4-5,7H2,(H,14,15)/t10-/m0/s1.
What are the key properties of 2-(3-bromophenoxy)-N-[(3S)-2-oxothiolan-3-yl]acetamide?
2-(3-bromophenoxy)-N-[(3S)-2-oxothiolan-3-yl]acetamide has a molecular weight of 330.20 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)-N-[(3S)-2-oxothiolan-3-yl]acetamide is sourced from PubChem (CID 155521438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).