3-bromo-1-(thiophen-3-ylmethyl)pyrrolidine

C9H12BrNS — CID 80675822

IUPAC3-bromo-1-(thiophen-3-ylmethyl)pyrrolidine
SMILESBrC1CCN(Cc2ccsc2)C1
InChIInChI=1S/C9H12BrNS/c10-9-1-3-11(6-9)5-8-2-4-12-7-8/h2,4,7,9H,1,3,5-6H2
InChIKeyBTSHKZHYNZTCOF-UHFFFAOYSA-N
MW246.17 g/mol
LogP2.72
Rot. Bonds2

About 3-bromo-1-(thiophen-3-ylmethyl)pyrrolidine

3-bromo-1-(thiophen-3-ylmethyl)pyrrolidine (PubChem CID 80675822) has the molecular formula C9H12BrNS and a molecular weight of 246.17 g/mol. Its IUPAC name is 3-bromo-1-(thiophen-3-ylmethyl)pyrrolidine.

Molecular Properties

Compound Name3-bromo-1-(thiophen-3-ylmethyl)pyrrolidine
PubChem CID80675822
Molecular FormulaC9H12BrNS
Molecular Weight246.17 g/mol
Exact Mass244.99
IUPAC Name3-bromo-1-(thiophen-3-ylmethyl)pyrrolidine
SMILESBrC1CCN(Cc2ccsc2)C1
InChIInChI=1S/C9H12BrNS/c10-9-1-3-11(6-9)5-8-2-4-12-7-8/h2,4,7,9H,1,3,5-6H2
InChIKeyBTSHKZHYNZTCOF-UHFFFAOYSA-N
XLogP2.72
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.17
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(thiophen-3-ylmethyl)pyrrolidin-3-ol
CID 62916311
[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methanamine
CID 62068989
[(3R)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methanol
CID 129367813
(3S)-3-(4-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidine
CID 95869700
3-bromo-1-[(4-iodophenyl)methyl]pyrrolidine
CID 80676631
1-(thiophen-3-ylmethyl)azetidine
CID 131087701
4-(bromomethyl)-1-(thiophen-3-ylmethyl)azepane
CID 131162358
2-[1-(thiophen-3-ylmethyl)piperidin-4-yl]ethanol
CID 121200335
(3aS,7aS)-5-(cyclopropylmethyl)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
CID 97377225
4-bromo-3,3-dimethyl-1-(thiophen-3-ylmethyl)pyrrolidine
CID 130892965
N-ethyl-1-(thiophen-3-ylmethyl)pyrrolidine-3-sulfonamide
CID 75518432
N-propan-2-yl-1-(thiophen-3-ylmethyl)piperidin-4-amine
CID 115882623

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(thiophen-3-ylmethyl)pyrrolidine?
The IUPAC name of 3-bromo-1-(thiophen-3-ylmethyl)pyrrolidine (CID 80675822) is 3-bromo-1-(thiophen-3-ylmethyl)pyrrolidine.
What is the SMILES notation for 3-bromo-1-(thiophen-3-ylmethyl)pyrrolidine?
The canonical SMILES for 3-bromo-1-(thiophen-3-ylmethyl)pyrrolidine is BrC1CCN(Cc2ccsc2)C1.
What is the InChIKey of 3-bromo-1-(thiophen-3-ylmethyl)pyrrolidine?
The InChIKey is BTSHKZHYNZTCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNS/c10-9-1-3-11(6-9)5-8-2-4-12-7-8/h2,4,7,9H,1,3,5-6H2.
What are the key properties of 3-bromo-1-(thiophen-3-ylmethyl)pyrrolidine?
3-bromo-1-(thiophen-3-ylmethyl)pyrrolidine has a molecular weight of 246.17 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(thiophen-3-ylmethyl)pyrrolidine is sourced from PubChem (CID 80675822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).