2-(4-bromophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide

C12H14BrNO3S2 — CID 4297705

IUPAC2-(4-bromophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(CSc1ccc(Br)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H14BrNO3S2/c13-9-1-3-11(4-2-9)18-7-12(15)14-10-5-6-19(16,17)8-10/h1-4,10H,5-8H2,(H,14,15)
InChIKeyLHVJMRVXEGQZRV-UHFFFAOYSA-N
MW364.29 g/mol
LogP1.84
Rot. Bonds4

About 2-(4-bromophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide

2-(4-bromophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 4297705) has the molecular formula C12H14BrNO3S2 and a molecular weight of 364.29 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID4297705
Molecular FormulaC12H14BrNO3S2
Molecular Weight364.29 g/mol
Exact Mass362.96
IUPAC Name2-(4-bromophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(CSc1ccc(Br)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H14BrNO3S2/c13-9-1-3-11(4-2-9)18-7-12(15)14-10-5-6-19(16,17)8-10/h1-4,10H,5-8H2,(H,14,15)
InChIKeyLHVJMRVXEGQZRV-UHFFFAOYSA-N
XLogP1.84
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.29
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide (CID 4297705) is 2-(4-bromophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide is O=C(CSc1ccc(Br)cc1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is LHVJMRVXEGQZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3S2/c13-9-1-3-11(4-2-9)18-7-12(15)14-10-5-6-19(16,17)8-10/h1-4,10H,5-8H2,(H,14,15).
What are the key properties of 2-(4-bromophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide?
2-(4-bromophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 364.29 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 4297705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).