N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-3-methylsulfanylpropanamide

C13H16BrNOS — CID 114312848

IUPACN-(2-bromo-2,3-dihydro-1H-inden-1-yl)-3-methylsulfanylpropanamide
SMILESCSCCC(=O)NC1c2ccccc2CC1Br
InChIInChI=1S/C13H16BrNOS/c1-17-7-6-12(16)15-13-10-5-3-2-4-9(10)8-11(13)14/h2-5,11,13H,6-8H2,1H3,(H,15,16)
InChIKeyZLIFKZJRIVRZSS-UHFFFAOYSA-N
MW314.25 g/mol
LogP2.92
Rot. Bonds4

About N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-3-methylsulfanylpropanamide

N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-3-methylsulfanylpropanamide (PubChem CID 114312848) has the molecular formula C13H16BrNOS and a molecular weight of 314.25 g/mol. Its IUPAC name is N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-(2-bromo-2,3-dihydro-1H-inden-1-yl)-3-methylsulfanylpropanamide
PubChem CID114312848
Molecular FormulaC13H16BrNOS
Molecular Weight314.25 g/mol
Exact Mass313.01
IUPAC NameN-(2-bromo-2,3-dihydro-1H-inden-1-yl)-3-methylsulfanylpropanamide
SMILESCSCCC(=O)NC1c2ccccc2CC1Br
InChIInChI=1S/C13H16BrNOS/c1-17-7-6-12(16)15-13-10-5-3-2-4-9(10)8-11(13)14/h2-5,11,13H,6-8H2,1H3,(H,15,16)
InChIKeyZLIFKZJRIVRZSS-UHFFFAOYSA-N
XLogP2.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-4-methylpentanamide
CID 114312813
N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-2-cyclohexylacetamide
CID 114312904
5-bromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
CID 107910801
3-methylsulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 51456009
4-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-4-oxobutanoic acid
CID 23881282
N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-2-methylsulfonylpropanamide
CID 114983105
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propanamide
CID 15432723
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methylsulfonylpropanamide
CID 61366824
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]octanamide
CID 103816825
N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-5-ethylthiophene-2-carboxamide
CID 114312817
4-chloro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanamide
CID 107216794
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-phenylpropanamide
CID 10858934

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-3-methylsulfanylpropanamide?
The IUPAC name of N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-3-methylsulfanylpropanamide (CID 114312848) is N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-3-methylsulfanylpropanamide.
What is the SMILES notation for N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-3-methylsulfanylpropanamide?
The canonical SMILES for N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-3-methylsulfanylpropanamide is CSCCC(=O)NC1c2ccccc2CC1Br.
What is the InChIKey of N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-3-methylsulfanylpropanamide?
The InChIKey is ZLIFKZJRIVRZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNOS/c1-17-7-6-12(16)15-13-10-5-3-2-4-9(10)8-11(13)14/h2-5,11,13H,6-8H2,1H3,(H,15,16).
What are the key properties of N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-3-methylsulfanylpropanamide?
N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-3-methylsulfanylpropanamide has a molecular weight of 314.25 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-3-methylsulfanylpropanamide is sourced from PubChem (CID 114312848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).