2-bromo-N-(1,1-dioxothiolan-3-yl)-5-sulfanylbenzamide

C11H12BrNO3S2 — CID 107020744

IUPAC2-bromo-N-(1,1-dioxothiolan-3-yl)-5-sulfanylbenzamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1cc(S)ccc1Br
InChIInChI=1S/C11H12BrNO3S2/c12-10-2-1-8(17)5-9(10)11(14)13-7-3-4-18(15,16)6-7/h1-2,5,7,17H,3-4,6H2,(H,13,14)
InChIKeyULYOTKYUUWCWBB-UHFFFAOYSA-N
MW350.26 g/mol
LogP1.65
Rot. Bonds2

About 2-bromo-N-(1,1-dioxothiolan-3-yl)-5-sulfanylbenzamide

2-bromo-N-(1,1-dioxothiolan-3-yl)-5-sulfanylbenzamide (PubChem CID 107020744) has the molecular formula C11H12BrNO3S2 and a molecular weight of 350.26 g/mol. Its IUPAC name is 2-bromo-N-(1,1-dioxothiolan-3-yl)-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(1,1-dioxothiolan-3-yl)-5-sulfanylbenzamide
PubChem CID107020744
Molecular FormulaC11H12BrNO3S2
Molecular Weight350.26 g/mol
Exact Mass348.94
IUPAC Name2-bromo-N-(1,1-dioxothiolan-3-yl)-5-sulfanylbenzamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1cc(S)ccc1Br
InChIInChI=1S/C11H12BrNO3S2/c12-10-2-1-8(17)5-9(10)11(14)13-7-3-4-18(15,16)6-7/h1-2,5,7,17H,3-4,6H2,(H,13,14)
InChIKeyULYOTKYUUWCWBB-UHFFFAOYSA-N
XLogP1.65
TPSA63.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259720
2,5-dibromo-N-(1,1-dioxothian-3-yl)benzamide
CID 114372378
N-(1,1-dioxothian-3-yl)-2-fluoro-5-sulfanylbenzamide
CID 107030226
3-bromo-2-chloro-N-(1,1-dioxothiolan-3-yl)benzamide
CID 103980277
2-bromo-N-(4-ethylcyclohexyl)-5-sulfanylbenzamide
CID 107025059
2-[(2-bromobenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 95574617
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7083020
2,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259782
2-amino-N-(1,1-dioxothiolan-3-yl)-5-methylbenzamide
CID 62073959
2,4-dichloro-N-(1,1-dioxothiolan-3-yl)benzamide
CID 3126628
2,4-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7090741
4-bromo-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide
CID 43215624

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1,1-dioxothiolan-3-yl)-5-sulfanylbenzamide?
The IUPAC name of 2-bromo-N-(1,1-dioxothiolan-3-yl)-5-sulfanylbenzamide (CID 107020744) is 2-bromo-N-(1,1-dioxothiolan-3-yl)-5-sulfanylbenzamide.
What is the SMILES notation for 2-bromo-N-(1,1-dioxothiolan-3-yl)-5-sulfanylbenzamide?
The canonical SMILES for 2-bromo-N-(1,1-dioxothiolan-3-yl)-5-sulfanylbenzamide is O=C(NC1CCS(=O)(=O)C1)c1cc(S)ccc1Br.
What is the InChIKey of 2-bromo-N-(1,1-dioxothiolan-3-yl)-5-sulfanylbenzamide?
The InChIKey is ULYOTKYUUWCWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3S2/c12-10-2-1-8(17)5-9(10)11(14)13-7-3-4-18(15,16)6-7/h1-2,5,7,17H,3-4,6H2,(H,13,14).
What are the key properties of 2-bromo-N-(1,1-dioxothiolan-3-yl)-5-sulfanylbenzamide?
2-bromo-N-(1,1-dioxothiolan-3-yl)-5-sulfanylbenzamide has a molecular weight of 350.26 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1,1-dioxothiolan-3-yl)-5-sulfanylbenzamide is sourced from PubChem (CID 107020744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).