2-bromo-N-(2-ethylsulfanylethyl)-3-methylbutanamide

C9H18BrNOS — CID 82110735

IUPAC2-bromo-N-(2-ethylsulfanylethyl)-3-methylbutanamide
SMILESCCSCCNC(=O)C(Br)C(C)C
InChIInChI=1S/C9H18BrNOS/c1-4-13-6-5-11-9(12)8(10)7(2)3/h7-8H,4-6H2,1-3H3,(H,11,12)
InChIKeyQUXSMVHXWOHLPD-UHFFFAOYSA-N
MW268.22 g/mol
LogP2.28
Rot. Bonds6

About 2-bromo-N-(2-ethylsulfanylethyl)-3-methylbutanamide

2-bromo-N-(2-ethylsulfanylethyl)-3-methylbutanamide (PubChem CID 82110735) has the molecular formula C9H18BrNOS and a molecular weight of 268.22 g/mol. Its IUPAC name is 2-bromo-N-(2-ethylsulfanylethyl)-3-methylbutanamide.

Molecular Properties

Compound Name2-bromo-N-(2-ethylsulfanylethyl)-3-methylbutanamide
PubChem CID82110735
Molecular FormulaC9H18BrNOS
Molecular Weight268.22 g/mol
Exact Mass267.03
IUPAC Name2-bromo-N-(2-ethylsulfanylethyl)-3-methylbutanamide
SMILESCCSCCNC(=O)C(Br)C(C)C
InChIInChI=1S/C9H18BrNOS/c1-4-13-6-5-11-9(12)8(10)7(2)3/h7-8H,4-6H2,1-3H3,(H,11,12)
InChIKeyQUXSMVHXWOHLPD-UHFFFAOYSA-N
XLogP2.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-methyl-N-[2-oxo-2-(propylamino)ethyl]butanamide
CID 43567046
2-bromo-3-methyl-N-(3-methyl-2-propan-2-ylbutyl)butanamide
CID 102904758
2-chloro-N-(2-ethylsulfanylethyl)acetamide
CID 82110577
2-bromo-N-(cyanomethyl)-3-methylbutanamide
CID 61207319
2-bromo-N-(3-butoxypropyl)-3-methylbutanamide
CID 115649429
3-(2-ethylsulfanylethylamino)butanamide
CID 104668703
N-(2-ethylsulfanylethyl)prop-2-enamide
CID 54468890
2-bromo-N-[2-(dimethylsulfamoyl)ethyl]-3-methylbutanamide
CID 106335483
N-(2-ethylsulfanylethyl)-3-(methylamino)propanamide
CID 146646964
N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methylpropanamide
CID 103767304
2-bromo-N-[3-(2-hydroxyethoxy)propyl]-3-methylbutanamide
CID 106309578
N-(4-ethylsulfanylbutan-2-yl)-2-methylpropanamide
CID 115662209

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-ethylsulfanylethyl)-3-methylbutanamide?
The IUPAC name of 2-bromo-N-(2-ethylsulfanylethyl)-3-methylbutanamide (CID 82110735) is 2-bromo-N-(2-ethylsulfanylethyl)-3-methylbutanamide.
What is the SMILES notation for 2-bromo-N-(2-ethylsulfanylethyl)-3-methylbutanamide?
The canonical SMILES for 2-bromo-N-(2-ethylsulfanylethyl)-3-methylbutanamide is CCSCCNC(=O)C(Br)C(C)C.
What is the InChIKey of 2-bromo-N-(2-ethylsulfanylethyl)-3-methylbutanamide?
The InChIKey is QUXSMVHXWOHLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNOS/c1-4-13-6-5-11-9(12)8(10)7(2)3/h7-8H,4-6H2,1-3H3,(H,11,12).
What are the key properties of 2-bromo-N-(2-ethylsulfanylethyl)-3-methylbutanamide?
2-bromo-N-(2-ethylsulfanylethyl)-3-methylbutanamide has a molecular weight of 268.22 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-ethylsulfanylethyl)-3-methylbutanamide is sourced from PubChem (CID 82110735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).