2-bromo-N-(2-prop-2-ynylsulfanylethyl)butanamide

C9H14BrNOS — CID 106427093

IUPAC2-bromo-N-(2-prop-2-ynylsulfanylethyl)butanamide
SMILESC#CCSCCNC(=O)C(Br)CC
InChIInChI=1S/C9H14BrNOS/c1-3-6-13-7-5-11-9(12)8(10)4-2/h1,8H,4-7H2,2H3,(H,11,12)
InChIKeyWGRYEOCJWAMJSO-UHFFFAOYSA-N
MW264.19 g/mol
LogP1.64
Rot. Bonds6

About 2-bromo-N-(2-prop-2-ynylsulfanylethyl)butanamide

2-bromo-N-(2-prop-2-ynylsulfanylethyl)butanamide (PubChem CID 106427093) has the molecular formula C9H14BrNOS and a molecular weight of 264.19 g/mol. Its IUPAC name is 2-bromo-N-(2-prop-2-ynylsulfanylethyl)butanamide.

Molecular Properties

Compound Name2-bromo-N-(2-prop-2-ynylsulfanylethyl)butanamide
PubChem CID106427093
Molecular FormulaC9H14BrNOS
Molecular Weight264.19 g/mol
Exact Mass263.00
IUPAC Name2-bromo-N-(2-prop-2-ynylsulfanylethyl)butanamide
SMILESC#CCSCCNC(=O)C(Br)CC
InChIInChI=1S/C9H14BrNOS/c1-3-6-13-7-5-11-9(12)8(10)4-2/h1,8H,4-7H2,2H3,(H,11,12)
InChIKeyWGRYEOCJWAMJSO-UHFFFAOYSA-N
XLogP1.64
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.19
LogP ≤ 51.64
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-(methylamino)-N-(2-prop-2-ynylsulfanylethyl)propanamide
CID 106427911
2-amino-N-(2-prop-2-ynylsulfanylethyl)hexanamide
CID 103950288
N-ethyl-2-(2-prop-2-ynylsulfanylethylamino)propanamide
CID 106428869
2-(ethylamino)-N-(2-prop-2-ynylsulfanylethyl)acetamide
CID 106427755
2-[methyl(2-prop-2-ynylsulfanylethylcarbamoyl)amino]butanoic acid
CID 106430930
2-methyl-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)butanoic acid
CID 106431208
N-(2-prop-2-ynylsulfanylethyl)pentan-3-amine
CID 103902575
(2S)-2-amino-3-(4-hydroxyphenyl)-N-(2-prop-2-ynylsulfanylethyl)propanamide
CID 106427976
N-(2-prop-2-ynylsulfanylethyl)prop-2-enamide
CID 106427081
2-(aminomethyl)-2-methyl-N-(2-prop-2-ynylsulfanylethyl)butanamide
CID 106427791
N-pentan-3-yl-2-(2-prop-2-ynylsulfanylethylamino)acetamide
CID 106428897
3-methoxy-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)propanoic acid
CID 106431055

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-prop-2-ynylsulfanylethyl)butanamide?
The IUPAC name of 2-bromo-N-(2-prop-2-ynylsulfanylethyl)butanamide (CID 106427093) is 2-bromo-N-(2-prop-2-ynylsulfanylethyl)butanamide.
What is the SMILES notation for 2-bromo-N-(2-prop-2-ynylsulfanylethyl)butanamide?
The canonical SMILES for 2-bromo-N-(2-prop-2-ynylsulfanylethyl)butanamide is C#CCSCCNC(=O)C(Br)CC.
What is the InChIKey of 2-bromo-N-(2-prop-2-ynylsulfanylethyl)butanamide?
The InChIKey is WGRYEOCJWAMJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrNOS/c1-3-6-13-7-5-11-9(12)8(10)4-2/h1,8H,4-7H2,2H3,(H,11,12).
What are the key properties of 2-bromo-N-(2-prop-2-ynylsulfanylethyl)butanamide?
2-bromo-N-(2-prop-2-ynylsulfanylethyl)butanamide has a molecular weight of 264.19 g/mol, XLogP of 1.64, 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-prop-2-ynylsulfanylethyl)butanamide is sourced from PubChem (CID 106427093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).