N-(1-bromo-3-methoxypropan-2-yl)thiane-2-carboxamide

C10H18BrNO2S — CID 106184222

IUPACN-(1-bromo-3-methoxypropan-2-yl)thiane-2-carboxamide
SMILESCOCC(CBr)NC(=O)C1CCCCS1
InChIInChI=1S/C10H18BrNO2S/c1-14-7-8(6-11)12-10(13)9-4-2-3-5-15-9/h8-9H,2-7H2,1H3,(H,12,13)
InChIKeyQUWZBUBZHFUBOC-UHFFFAOYSA-N
MW296.23 g/mol
LogP1.80
Rot. Bonds5

About N-(1-bromo-3-methoxypropan-2-yl)thiane-2-carboxamide

N-(1-bromo-3-methoxypropan-2-yl)thiane-2-carboxamide (PubChem CID 106184222) has the molecular formula C10H18BrNO2S and a molecular weight of 296.23 g/mol. Its IUPAC name is N-(1-bromo-3-methoxypropan-2-yl)thiane-2-carboxamide.

Molecular Properties

Compound NameN-(1-bromo-3-methoxypropan-2-yl)thiane-2-carboxamide
PubChem CID106184222
Molecular FormulaC10H18BrNO2S
Molecular Weight296.23 g/mol
Exact Mass295.02
IUPAC NameN-(1-bromo-3-methoxypropan-2-yl)thiane-2-carboxamide
SMILESCOCC(CBr)NC(=O)C1CCCCS1
InChIInChI=1S/C10H18BrNO2S/c1-14-7-8(6-11)12-10(13)9-4-2-3-5-15-9/h8-9H,2-7H2,1H3,(H,12,13)
InChIKeyQUWZBUBZHFUBOC-UHFFFAOYSA-N
XLogP1.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 51.80
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-4-methylpentan-2-yl)thiane-2-carboxamide
CID 114311692
N-(1-bromo-3-methoxypropan-2-yl)cycloheptanecarboxamide
CID 106184471
N-(2-chloro-3-methoxypropyl)thiane-2-carboxamide
CID 114298861
N-(1-bromo-3-methoxypropan-2-yl)-4,4-difluorocyclohexane-1-carboxamide
CID 106183718
N-(1-bromo-3-methoxypropan-2-yl)-2-(thian-4-yl)acetamide
CID 106184396
N-[(2R)-1-hydroxybutan-2-yl]thiolane-2-carboxamide
CID 103920134
N-(1-bromo-3-methoxypropan-2-yl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 106184432
N-(3-oxopentan-2-yl)thiane-2-carboxamide
CID 80593884
N-(1-bromo-3-methoxypropan-2-yl)-2-cyclobutylacetamide
CID 106184619
N-(1-chloro-3-methoxypropan-2-yl)cyclopentanecarboxamide
CID 106182857
N-(1-bromo-3-methoxypropan-2-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 114155388
3-hydroxy-2-(thiane-2-carbonylamino)butanoic acid
CID 80594011

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-methoxypropan-2-yl)thiane-2-carboxamide?
The IUPAC name of N-(1-bromo-3-methoxypropan-2-yl)thiane-2-carboxamide (CID 106184222) is N-(1-bromo-3-methoxypropan-2-yl)thiane-2-carboxamide.
What is the SMILES notation for N-(1-bromo-3-methoxypropan-2-yl)thiane-2-carboxamide?
The canonical SMILES for N-(1-bromo-3-methoxypropan-2-yl)thiane-2-carboxamide is COCC(CBr)NC(=O)C1CCCCS1.
What is the InChIKey of N-(1-bromo-3-methoxypropan-2-yl)thiane-2-carboxamide?
The InChIKey is QUWZBUBZHFUBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrNO2S/c1-14-7-8(6-11)12-10(13)9-4-2-3-5-15-9/h8-9H,2-7H2,1H3,(H,12,13).
What are the key properties of N-(1-bromo-3-methoxypropan-2-yl)thiane-2-carboxamide?
N-(1-bromo-3-methoxypropan-2-yl)thiane-2-carboxamide has a molecular weight of 296.23 g/mol, XLogP of 1.80, 5 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)thiane-2-carboxamide is sourced from PubChem (CID 106184222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).