N-(1-bromo-3-methoxypropan-2-yl)-2-methylsulfanylacetamide

C7H14BrNO2S — CID 106184209

IUPACN-(1-bromo-3-methoxypropan-2-yl)-2-methylsulfanylacetamide
SMILESCOCC(CBr)NC(=O)CSC
InChIInChI=1S/C7H14BrNO2S/c1-11-4-6(3-8)9-7(10)5-12-2/h6H,3-5H2,1-2H3,(H,9,10)
InChIKeyVJLVEZMRZCKLJZ-UHFFFAOYSA-N
MW256.16 g/mol
LogP0.88
Rot. Bonds6

About N-(1-bromo-3-methoxypropan-2-yl)-2-methylsulfanylacetamide

N-(1-bromo-3-methoxypropan-2-yl)-2-methylsulfanylacetamide (PubChem CID 106184209) has the molecular formula C7H14BrNO2S and a molecular weight of 256.16 g/mol. Its IUPAC name is N-(1-bromo-3-methoxypropan-2-yl)-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-(1-bromo-3-methoxypropan-2-yl)-2-methylsulfanylacetamide
PubChem CID106184209
Molecular FormulaC7H14BrNO2S
Molecular Weight256.16 g/mol
Exact Mass254.99
IUPAC NameN-(1-bromo-3-methoxypropan-2-yl)-2-methylsulfanylacetamide
SMILESCOCC(CBr)NC(=O)CSC
InChIInChI=1S/C7H14BrNO2S/c1-11-4-6(3-8)9-7(10)5-12-2/h6H,3-5H2,1-2H3,(H,9,10)
InChIKeyVJLVEZMRZCKLJZ-UHFFFAOYSA-N
XLogP0.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.16
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-bromo-3-methoxypropan-2-yl)-3,3-dimethylbutanamide
CID 106183678
N-(1-bromo-3-methoxypropan-2-yl)-2-cyclobutylacetamide
CID 106184619
N-(1-bromo-3-methoxypropan-2-yl)-2-(4-fluorophenyl)acetamide
CID 106184175
CID 164924780
CID 164924780
N-(1-bromo-3-methoxypropan-2-yl)-2-(thian-4-yl)acetamide
CID 106184396
N-(1-bromo-3-methoxypropan-2-yl)cycloheptanecarboxamide
CID 106184471
N-(1-bromo-3-methoxypropan-2-yl)-2-(3-chlorophenyl)acetamide
CID 106184117
N-(1-bromo-3-methoxypropan-2-yl)-3-(4-methoxyphenyl)propanamide
CID 114155384
N-(1-bromo-3-methoxypropan-2-yl)-2-(3,4-dimethoxyphenyl)acetamide
CID 106184806
N-(1-methoxybutan-2-yl)propanamide
CID 64590697
N-(1-bromo-3-methoxypropan-2-yl)-2,6-dihydroxybenzamide
CID 106184915
N-(1-bromo-3-methoxypropan-2-yl)-1-methylcyclohexane-1-carboxamide
CID 106184425

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-methoxypropan-2-yl)-2-methylsulfanylacetamide?
The IUPAC name of N-(1-bromo-3-methoxypropan-2-yl)-2-methylsulfanylacetamide (CID 106184209) is N-(1-bromo-3-methoxypropan-2-yl)-2-methylsulfanylacetamide.
What is the SMILES notation for N-(1-bromo-3-methoxypropan-2-yl)-2-methylsulfanylacetamide?
The canonical SMILES for N-(1-bromo-3-methoxypropan-2-yl)-2-methylsulfanylacetamide is COCC(CBr)NC(=O)CSC.
What is the InChIKey of N-(1-bromo-3-methoxypropan-2-yl)-2-methylsulfanylacetamide?
The InChIKey is VJLVEZMRZCKLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BrNO2S/c1-11-4-6(3-8)9-7(10)5-12-2/h6H,3-5H2,1-2H3,(H,9,10).
What are the key properties of N-(1-bromo-3-methoxypropan-2-yl)-2-methylsulfanylacetamide?
N-(1-bromo-3-methoxypropan-2-yl)-2-methylsulfanylacetamide has a molecular weight of 256.16 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-methoxypropan-2-yl)-2-methylsulfanylacetamide is sourced from PubChem (CID 106184209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).