2-bromo-N-(5-methylthiolan-3-yl)propanamide

C8H14BrNOS — CID 130827195

IUPAC2-bromo-N-(5-methylthiolan-3-yl)propanamide
SMILESCC1CC(NC(=O)C(C)Br)CS1
InChIInChI=1S/C8H14BrNOS/c1-5-3-7(4-12-5)10-8(11)6(2)9/h5-7H,3-4H2,1-2H3,(H,10,11)
InChIKeyRFNFOIRSVFHSNL-UHFFFAOYSA-N
MW252.18 g/mol
LogP1.78
Rot. Bonds2

About 2-bromo-N-(5-methylthiolan-3-yl)propanamide

2-bromo-N-(5-methylthiolan-3-yl)propanamide (PubChem CID 130827195) has the molecular formula C8H14BrNOS and a molecular weight of 252.18 g/mol. Its IUPAC name is 2-bromo-N-(5-methylthiolan-3-yl)propanamide.

Molecular Properties

Compound Name2-bromo-N-(5-methylthiolan-3-yl)propanamide
PubChem CID130827195
Molecular FormulaC8H14BrNOS
Molecular Weight252.18 g/mol
Exact Mass251.00
IUPAC Name2-bromo-N-(5-methylthiolan-3-yl)propanamide
SMILESCC1CC(NC(=O)C(C)Br)CS1
InChIInChI=1S/C8H14BrNOS/c1-5-3-7(4-12-5)10-8(11)6(2)9/h5-7H,3-4H2,1-2H3,(H,10,11)
InChIKeyRFNFOIRSVFHSNL-UHFFFAOYSA-N
XLogP1.78
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.18
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(5-methylthiolan-3-yl)propanamide?
The IUPAC name of 2-bromo-N-(5-methylthiolan-3-yl)propanamide (CID 130827195) is 2-bromo-N-(5-methylthiolan-3-yl)propanamide.
What is the SMILES notation for 2-bromo-N-(5-methylthiolan-3-yl)propanamide?
The canonical SMILES for 2-bromo-N-(5-methylthiolan-3-yl)propanamide is CC1CC(NC(=O)C(C)Br)CS1.
What is the InChIKey of 2-bromo-N-(5-methylthiolan-3-yl)propanamide?
The InChIKey is RFNFOIRSVFHSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrNOS/c1-5-3-7(4-12-5)10-8(11)6(2)9/h5-7H,3-4H2,1-2H3,(H,10,11).
What are the key properties of 2-bromo-N-(5-methylthiolan-3-yl)propanamide?
2-bromo-N-(5-methylthiolan-3-yl)propanamide has a molecular weight of 252.18 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(5-methylthiolan-3-yl)propanamide is sourced from PubChem (CID 130827195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).