3-(bromomethyl)-3-methoxy-1-(thiolan-3-yl)pyrrolidine

C10H18BrNOS — CID 164656500

IUPAC3-(bromomethyl)-3-methoxy-1-(thiolan-3-yl)pyrrolidine
SMILESCOC1(CBr)CCN(C2CCSC2)C1
InChIInChI=1S/C10H18BrNOS/c1-13-10(7-11)3-4-12(8-10)9-2-5-14-6-9/h9H,2-8H2,1H3
InChIKeyBLDPTNZSFZHMEL-UHFFFAOYSA-N
MW280.23 g/mol
LogP1.98
Rot. Bonds3

About 3-(bromomethyl)-3-methoxy-1-(thiolan-3-yl)pyrrolidine

3-(bromomethyl)-3-methoxy-1-(thiolan-3-yl)pyrrolidine (PubChem CID 164656500) has the molecular formula C10H18BrNOS and a molecular weight of 280.23 g/mol. Its IUPAC name is 3-(bromomethyl)-3-methoxy-1-(thiolan-3-yl)pyrrolidine.

Molecular Properties

Compound Name3-(bromomethyl)-3-methoxy-1-(thiolan-3-yl)pyrrolidine
PubChem CID164656500
Molecular FormulaC10H18BrNOS
Molecular Weight280.23 g/mol
Exact Mass279.03
IUPAC Name3-(bromomethyl)-3-methoxy-1-(thiolan-3-yl)pyrrolidine
SMILESCOC1(CBr)CCN(C2CCSC2)C1
InChIInChI=1S/C10H18BrNOS/c1-13-10(7-11)3-4-12(8-10)9-2-5-14-6-9/h9H,2-8H2,1H3
InChIKeyBLDPTNZSFZHMEL-UHFFFAOYSA-N
XLogP1.98
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.23
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methoxy-1-(thiolan-3-yl)pyrrolidine?
The IUPAC name of 3-(bromomethyl)-3-methoxy-1-(thiolan-3-yl)pyrrolidine (CID 164656500) is 3-(bromomethyl)-3-methoxy-1-(thiolan-3-yl)pyrrolidine.
What is the SMILES notation for 3-(bromomethyl)-3-methoxy-1-(thiolan-3-yl)pyrrolidine?
The canonical SMILES for 3-(bromomethyl)-3-methoxy-1-(thiolan-3-yl)pyrrolidine is COC1(CBr)CCN(C2CCSC2)C1.
What is the InChIKey of 3-(bromomethyl)-3-methoxy-1-(thiolan-3-yl)pyrrolidine?
The InChIKey is BLDPTNZSFZHMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrNOS/c1-13-10(7-11)3-4-12(8-10)9-2-5-14-6-9/h9H,2-8H2,1H3.
What are the key properties of 3-(bromomethyl)-3-methoxy-1-(thiolan-3-yl)pyrrolidine?
3-(bromomethyl)-3-methoxy-1-(thiolan-3-yl)pyrrolidine has a molecular weight of 280.23 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-3-methoxy-1-(thiolan-3-yl)pyrrolidine is sourced from PubChem (CID 164656500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).