2-bromo-N-[2-(tert-butyldisulfanyl)ethyl]propanamide

C9H18BrNOS2 — CID 58970903

IUPAC2-bromo-N-[2-(tert-butyldisulfanyl)ethyl]propanamide
SMILESCC(Br)C(=O)NCCSSC(C)(C)C
InChIInChI=1S/C9H18BrNOS2/c1-7(10)8(12)11-5-6-13-14-9(2,3)4/h7H,5-6H2,1-4H3,(H,11,12)
InChIKeyUVKVPFNOXWHWBG-UHFFFAOYSA-N
MW300.29 g/mol
LogP3.07
Rot. Bonds5

About 2-bromo-N-[2-(tert-butyldisulfanyl)ethyl]propanamide

2-bromo-N-[2-(tert-butyldisulfanyl)ethyl]propanamide (PubChem CID 58970903) has the molecular formula C9H18BrNOS2 and a molecular weight of 300.29 g/mol. Its IUPAC name is 2-bromo-N-[2-(tert-butyldisulfanyl)ethyl]propanamide.

Molecular Properties

Compound Name2-bromo-N-[2-(tert-butyldisulfanyl)ethyl]propanamide
PubChem CID58970903
Molecular FormulaC9H18BrNOS2
Molecular Weight300.29 g/mol
Exact Mass299.00
IUPAC Name2-bromo-N-[2-(tert-butyldisulfanyl)ethyl]propanamide
SMILESCC(Br)C(=O)NCCSSC(C)(C)C
InChIInChI=1S/C9H18BrNOS2/c1-7(10)8(12)11-5-6-13-14-9(2,3)4/h7H,5-6H2,1-4H3,(H,11,12)
InChIKeyUVKVPFNOXWHWBG-UHFFFAOYSA-N
XLogP3.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

N-[2-(tert-butyldisulfanyl)ethyl]-4,4-dimethylpentanamide
CID 88559041
N-(2-acetamidoethyl)-2-bromopropanamide
CID 82110777
2-bromo-N-(3,3,3-trifluoropropyl)propanamide
CID 107905222
N-[(E)-[2-[2-(tert-butyldisulfanyl)ethylamino]-2-oxoethylidene]amino]-2,2-dimethylpropanamide
CID 88559019
(2S)-2-amino-N-[2-[2-[[(2S)-2-aminopropanoyl]amino]ethyldisulfanyl]ethyl]propanamide
CID 18631474
2-bromo-N-(3-fluoropropyl)propanamide
CID 130503981
2-bromo-N-[2-(tert-butyldisulfanyl)ethyl]-2-methylpropanamide;2-bromo-N-[2-(tert-butyldisulfanyl)ethyl]propanamide;2-bromo-2-methyl-N-phenylpropanamide;N-[3-[3-[(2-bromo-2-methylpropanoyl)amino]propyl-dimethylsilyl]oxypropyl]-2,2-dimethylpropanamide;N-[2-(tert-butyldisulfanyl)ethyl]-3-chlorobut-1-en-2-amine;methane
CID 158276047
2-bromo-N-but-3-enylpropanamide
CID 107905743
N-[2-[(2-methyl-4-phosphanyloxypentan-2-yl)disulfanyl]ethyl]acetamide
CID 176611222
2-bromo-N-(2-sulfamoylethyl)propanamide
CID 107903383
2-bromo-N-(4-cyanobutyl)propanamide
CID 107905319
(2S)-N-(2-tert-butylsulfanylethyl)-2-ethoxypropanamide
CID 95174714

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(tert-butyldisulfanyl)ethyl]propanamide?
The IUPAC name of 2-bromo-N-[2-(tert-butyldisulfanyl)ethyl]propanamide (CID 58970903) is 2-bromo-N-[2-(tert-butyldisulfanyl)ethyl]propanamide.
What is the SMILES notation for 2-bromo-N-[2-(tert-butyldisulfanyl)ethyl]propanamide?
The canonical SMILES for 2-bromo-N-[2-(tert-butyldisulfanyl)ethyl]propanamide is CC(Br)C(=O)NCCSSC(C)(C)C.
What is the InChIKey of 2-bromo-N-[2-(tert-butyldisulfanyl)ethyl]propanamide?
The InChIKey is UVKVPFNOXWHWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNOS2/c1-7(10)8(12)11-5-6-13-14-9(2,3)4/h7H,5-6H2,1-4H3,(H,11,12).
What are the key properties of 2-bromo-N-[2-(tert-butyldisulfanyl)ethyl]propanamide?
2-bromo-N-[2-(tert-butyldisulfanyl)ethyl]propanamide has a molecular weight of 300.29 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(tert-butyldisulfanyl)ethyl]propanamide is sourced from PubChem (CID 58970903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).