[3-(bromomethyl)-3-methylpyrrolidin-1-yl]-(thiolan-2-yl)methanone

C11H18BrNOS — CID 130993210

IUPAC[3-(bromomethyl)-3-methylpyrrolidin-1-yl]-(thiolan-2-yl)methanone
SMILESCC1(CBr)CCN(C(=O)C2CCCS2)C1
InChIInChI=1S/C11H18BrNOS/c1-11(7-12)4-5-13(8-11)10(14)9-3-2-6-15-9/h9H,2-8H2,1H3
InChIKeyBYBWPEBXESZZKR-UHFFFAOYSA-N
MW292.24 g/mol
LogP2.52
Rot. Bonds2

About [3-(bromomethyl)-3-methylpyrrolidin-1-yl]-(thiolan-2-yl)methanone

[3-(bromomethyl)-3-methylpyrrolidin-1-yl]-(thiolan-2-yl)methanone (PubChem CID 130993210) has the molecular formula C11H18BrNOS and a molecular weight of 292.24 g/mol. Its IUPAC name is [3-(bromomethyl)-3-methylpyrrolidin-1-yl]-(thiolan-2-yl)methanone.

Molecular Properties

Compound Name[3-(bromomethyl)-3-methylpyrrolidin-1-yl]-(thiolan-2-yl)methanone
PubChem CID130993210
Molecular FormulaC11H18BrNOS
Molecular Weight292.24 g/mol
Exact Mass291.03
IUPAC Name[3-(bromomethyl)-3-methylpyrrolidin-1-yl]-(thiolan-2-yl)methanone
SMILESCC1(CBr)CCN(C(=O)C2CCCS2)C1
InChIInChI=1S/C11H18BrNOS/c1-11(7-12)4-5-13(8-11)10(14)9-3-2-6-15-9/h9H,2-8H2,1H3
InChIKeyBYBWPEBXESZZKR-UHFFFAOYSA-N
XLogP2.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.24
LogP ≤ 52.52
H-Bond Donors ≤ 50
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 [3-(bromomethyl)-3-methylpyrrolidin-1-yl]-(thiolan-2-yl)methanone?
The IUPAC name of [3-(bromomethyl)-3-methylpyrrolidin-1-yl]-(thiolan-2-yl)methanone (CID 130993210) is [3-(bromomethyl)-3-methylpyrrolidin-1-yl]-(thiolan-2-yl)methanone.
What is the SMILES notation for [3-(bromomethyl)-3-methylpyrrolidin-1-yl]-(thiolan-2-yl)methanone?
The canonical SMILES for [3-(bromomethyl)-3-methylpyrrolidin-1-yl]-(thiolan-2-yl)methanone is CC1(CBr)CCN(C(=O)C2CCCS2)C1.
What is the InChIKey of [3-(bromomethyl)-3-methylpyrrolidin-1-yl]-(thiolan-2-yl)methanone?
The InChIKey is BYBWPEBXESZZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrNOS/c1-11(7-12)4-5-13(8-11)10(14)9-3-2-6-15-9/h9H,2-8H2,1H3.
What are the key properties of [3-(bromomethyl)-3-methylpyrrolidin-1-yl]-(thiolan-2-yl)methanone?
[3-(bromomethyl)-3-methylpyrrolidin-1-yl]-(thiolan-2-yl)methanone has a molecular weight of 292.24 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)-3-methylpyrrolidin-1-yl]-(thiolan-2-yl)methanone is sourced from PubChem (CID 130993210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).