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

C15H18BrNOS — CID 114312888

IUPACN-(2-bromo-2,3-dihydro-1H-inden-1-yl)-2-methylthiolane-2-carboxamide
SMILESCC1(C(=O)NC2c3ccccc3CC2Br)CCCS1
InChIInChI=1S/C15H18BrNOS/c1-15(7-4-8-19-15)14(18)17-13-11-6-3-2-5-10(11)9-12(13)16/h2-3,5-6,12-13H,4,7-9H2,1H3,(H,17,18)
InChIKeyBEDYULKXJRLTJG-UHFFFAOYSA-N
MW340.29 g/mol
LogP3.45
Rot. Bonds2

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

N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-2-methylthiolane-2-carboxamide (PubChem CID 114312888) has the molecular formula C15H18BrNOS and a molecular weight of 340.29 g/mol. Its IUPAC name is N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-2-methylthiolane-2-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-2,3-dihydro-1H-inden-1-yl)-2-methylthiolane-2-carboxamide
PubChem CID114312888
Molecular FormulaC15H18BrNOS
Molecular Weight340.29 g/mol
Exact Mass339.03
IUPAC NameN-(2-bromo-2,3-dihydro-1H-inden-1-yl)-2-methylthiolane-2-carboxamide
SMILESCC1(C(=O)NC2c3ccccc3CC2Br)CCCS1
InChIInChI=1S/C15H18BrNOS/c1-15(7-4-8-19-15)14(18)17-13-11-6-3-2-5-10(11)9-12(13)16/h2-3,5-6,12-13H,4,7-9H2,1H3,(H,17,18)
InChIKeyBEDYULKXJRLTJG-UHFFFAOYSA-N
XLogP3.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 53.45
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

5-bromo-N-(2-bromo-2,3-dihydro-1H-inden-1-yl)furan-2-carboxamide
CID 114312742
3-bromo-N-(2-bromo-2,3-dihydro-1H-inden-1-yl)thiophene-2-carboxamide
CID 114312819
N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-5-ethylthiophene-2-carboxamide
CID 114312817
N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-3-methylsulfanylpropanamide
CID 114312848
N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-4-methylpentanamide
CID 114312813
N-cyclopropyl-2-methylthiolane-2-carboxamide
CID 80949024
N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-2-methylsulfonylpropanamide
CID 114983105
N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-2-cyclohexylacetamide
CID 114312904
N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-5-iodothiophene-3-carboxamide
CID 114312765
N-(2-bromo-2,3-dihydro-1H-inden-1-yl)furan-2-carboxamide
CID 114312884
1-amino-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]cyclohexane-1-carboxamide
CID 107221873
N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-5-methyloxolane-3-carboxamide
CID 114823296

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-2-methylthiolane-2-carboxamide?
The IUPAC name of N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-2-methylthiolane-2-carboxamide (CID 114312888) is N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-2-methylthiolane-2-carboxamide.
What is the SMILES notation for N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-2-methylthiolane-2-carboxamide?
The canonical SMILES for N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-2-methylthiolane-2-carboxamide is CC1(C(=O)NC2c3ccccc3CC2Br)CCCS1.
What is the InChIKey of N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-2-methylthiolane-2-carboxamide?
The InChIKey is BEDYULKXJRLTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNOS/c1-15(7-4-8-19-15)14(18)17-13-11-6-3-2-5-10(11)9-12(13)16/h2-3,5-6,12-13H,4,7-9H2,1H3,(H,17,18).
What are the key properties of N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-2-methylthiolane-2-carboxamide?
N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-2-methylthiolane-2-carboxamide has a molecular weight of 340.29 g/mol, XLogP of 3.45, 2 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)-2-methylthiolane-2-carboxamide is sourced from PubChem (CID 114312888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).