N-(1-bromo-3-methoxypropan-2-yl)-2-(thian-4-yl)acetamide

C11H20BrNO2S — CID 106184396

IUPACN-(1-bromo-3-methoxypropan-2-yl)-2-(thian-4-yl)acetamide
SMILESCOCC(CBr)NC(=O)CC1CCSCC1
InChIInChI=1S/C11H20BrNO2S/c1-15-8-10(7-12)13-11(14)6-9-2-4-16-5-3-9/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeySLJDIDXZAJNJNT-UHFFFAOYSA-N
MW310.26 g/mol
LogP2.05
Rot. Bonds6

About N-(1-bromo-3-methoxypropan-2-yl)-2-(thian-4-yl)acetamide

N-(1-bromo-3-methoxypropan-2-yl)-2-(thian-4-yl)acetamide (PubChem CID 106184396) has the molecular formula C11H20BrNO2S and a molecular weight of 310.26 g/mol. Its IUPAC name is N-(1-bromo-3-methoxypropan-2-yl)-2-(thian-4-yl)acetamide.

Molecular Properties

Compound NameN-(1-bromo-3-methoxypropan-2-yl)-2-(thian-4-yl)acetamide
PubChem CID106184396
Molecular FormulaC11H20BrNO2S
Molecular Weight310.26 g/mol
Exact Mass309.04
IUPAC NameN-(1-bromo-3-methoxypropan-2-yl)-2-(thian-4-yl)acetamide
SMILESCOCC(CBr)NC(=O)CC1CCSCC1
InChIInChI=1S/C11H20BrNO2S/c1-15-8-10(7-12)13-11(14)6-9-2-4-16-5-3-9/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeySLJDIDXZAJNJNT-UHFFFAOYSA-N
XLogP2.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(1-bromo-3-methoxypropan-2-yl)-2-(thian-4-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-bromo-3-methoxypropan-2-yl)-2-cyclobutylacetamide
CID 106184619
N-(4-bromo-1-methoxybutan-2-yl)-2-cyclobutylacetamide
CID 106156450
N-propan-2-yl-2-(thian-4-yl)acetamide
CID 80708318
N-(3-bromo-4-methoxybutyl)-2-(thian-4-yl)acetamide
CID 106245071
2-cyclopentyl-N-(4-hydroxy-1-methoxybutan-2-yl)acetamide
CID 103799597
N-(1-bromo-3-methoxypropan-2-yl)thiane-2-carboxamide
CID 106184222
N-(4-chloro-1-methoxybutan-2-yl)-2-cyclobutylacetamide
CID 106155742
2-cyclohexyl-N-(4-hydroxy-1-methoxybutan-2-yl)acetamide
CID 103799313
N-(3-chloro-4-methoxybutyl)-2-(thian-4-yl)acetamide
CID 106244228
N-(1-bromo-3-methoxypropan-2-yl)cycloheptanecarboxamide
CID 106184471
N-(1-bromo-3-methoxypropan-2-yl)-2-methylsulfanylacetamide
CID 106184209
N-(1-bromo-3-methoxypropan-2-yl)-3,3-dimethylbutanamide
CID 106183678

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-methoxypropan-2-yl)-2-(thian-4-yl)acetamide?
The IUPAC name of N-(1-bromo-3-methoxypropan-2-yl)-2-(thian-4-yl)acetamide (CID 106184396) is N-(1-bromo-3-methoxypropan-2-yl)-2-(thian-4-yl)acetamide.
What is the SMILES notation for N-(1-bromo-3-methoxypropan-2-yl)-2-(thian-4-yl)acetamide?
The canonical SMILES for N-(1-bromo-3-methoxypropan-2-yl)-2-(thian-4-yl)acetamide is COCC(CBr)NC(=O)CC1CCSCC1.
What is the InChIKey of N-(1-bromo-3-methoxypropan-2-yl)-2-(thian-4-yl)acetamide?
The InChIKey is SLJDIDXZAJNJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO2S/c1-15-8-10(7-12)13-11(14)6-9-2-4-16-5-3-9/h9-10H,2-8H2,1H3,(H,13,14).
What are the key properties of N-(1-bromo-3-methoxypropan-2-yl)-2-(thian-4-yl)acetamide?
N-(1-bromo-3-methoxypropan-2-yl)-2-(thian-4-yl)acetamide has a molecular weight of 310.26 g/mol, XLogP of 2.05, 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-(thian-4-yl)acetamide is sourced from PubChem (CID 106184396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).