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

C13H16BrNO3S2 — CID 47366394

IUPAC3-(4-bromophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESO=C(CCSc1ccc(Br)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H16BrNO3S2/c14-10-1-3-12(4-2-10)19-7-5-13(16)15-11-6-8-20(17,18)9-11/h1-4,11H,5-9H2,(H,15,16)
InChIKeyYDOXYFPVAAOZAQ-UHFFFAOYSA-N
MW378.31 g/mol
LogP2.23
Rot. Bonds5

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

3-(4-bromophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 47366394) has the molecular formula C13H16BrNO3S2 and a molecular weight of 378.31 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID47366394
Molecular FormulaC13H16BrNO3S2
Molecular Weight378.31 g/mol
Exact Mass376.98
IUPAC Name3-(4-bromophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESO=C(CCSc1ccc(Br)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H16BrNO3S2/c14-10-1-3-12(4-2-10)19-7-5-13(16)15-11-6-8-20(17,18)9-11/h1-4,11H,5-9H2,(H,15,16)
InChIKeyYDOXYFPVAAOZAQ-UHFFFAOYSA-N
XLogP2.23
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-3-phenylsulfanylpropanamide
CID 51073754
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 7843532
N-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenyl)sulfanylpropanamide
CID 47012967
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7083020
1-(4-bromophenyl)-3-(1,1-dioxothiolan-3-yl)urea
CID 47191942
3-(3-bromoanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109026399
4-bromo-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethylbenzamide
CID 42909124
N-(1,1-dioxothiolan-3-yl)butanamide
CID 18573523
N-[(3S)-1,1-dioxothiolan-3-yl]-2-iodoacetamide
CID 9196310
2-(6-bromoindol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 29140198
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
3-amino-N-(1,1-dioxothiolan-3-yl)propanamide;hydrochloride
CID 42943455

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 3-(4-bromophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide (CID 47366394) is 3-(4-bromophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 3-(4-bromophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 3-(4-bromophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide is O=C(CCSc1ccc(Br)cc1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 3-(4-bromophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is YDOXYFPVAAOZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3S2/c14-10-1-3-12(4-2-10)19-7-5-13(16)15-11-6-8-20(17,18)9-11/h1-4,11H,5-9H2,(H,15,16).
What are the key properties of 3-(4-bromophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide?
3-(4-bromophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 378.31 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 47366394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).