2-(4-bromo-2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

C12H13BrClNO4S — CID 7382467

IUPAC2-(4-bromo-2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(COc1ccc(Br)cc1Cl)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H13BrClNO4S/c13-8-1-2-11(10(14)5-8)19-6-12(16)15-9-3-4-20(17,18)7-9/h1-2,5,9H,3-4,6-7H2,(H,15,16)/t9-/m0/s1
InChIKeyFTDIHQICXREUDU-VIFPVBQESA-N
MW382.66 g/mol
LogP1.78
Rot. Bonds4

About 2-(4-bromo-2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

2-(4-bromo-2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 7382467) has the molecular formula C12H13BrClNO4S and a molecular weight of 382.66 g/mol. Its IUPAC name is 2-(4-bromo-2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID7382467
Molecular FormulaC12H13BrClNO4S
Molecular Weight382.66 g/mol
Exact Mass380.94
IUPAC Name2-(4-bromo-2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(COc1ccc(Br)cc1Cl)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H13BrClNO4S/c13-8-1-2-11(10(14)5-8)19-6-12(16)15-9-3-4-20(17,18)7-9/h1-2,5,9H,3-4,6-7H2,(H,15,16)/t9-/m0/s1
InChIKeyFTDIHQICXREUDU-VIFPVBQESA-N
XLogP1.78
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.66
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-(4-bromo-2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (CID 7382467) is 2-(4-bromo-2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-(4-bromo-2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-(4-bromo-2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is O=C(COc1ccc(Br)cc1Cl)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-(4-bromo-2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is FTDIHQICXREUDU-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13BrClNO4S/c13-8-1-2-11(10(14)5-8)19-6-12(16)15-9-3-4-20(17,18)7-9/h1-2,5,9H,3-4,6-7H2,(H,15,16)/t9-/m0/s1.
What are the key properties of 2-(4-bromo-2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
2-(4-bromo-2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 382.66 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 7382467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).