[3-(2-bromoethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone

C11H14BrNOS — CID 114801408

IUPAC[3-(2-bromoethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCC(CCBr)C1
InChIInChI=1S/C11H14BrNOS/c12-5-3-9-4-6-13(8-9)11(14)10-2-1-7-15-10/h1-2,7,9H,3-6,8H2
InChIKeyOFTSMESXTNDRCR-UHFFFAOYSA-N
MW288.21 g/mol
LogP3.00
Rot. Bonds3

About [3-(2-bromoethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone

[3-(2-bromoethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone (PubChem CID 114801408) has the molecular formula C11H14BrNOS and a molecular weight of 288.21 g/mol. Its IUPAC name is [3-(2-bromoethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[3-(2-bromoethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone
PubChem CID114801408
Molecular FormulaC11H14BrNOS
Molecular Weight288.21 g/mol
Exact Mass287.00
IUPAC Name[3-(2-bromoethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCC(CCBr)C1
InChIInChI=1S/C11H14BrNOS/c12-5-3-9-4-6-13(8-9)11(14)10-2-1-7-15-10/h1-2,7,9H,3-6,8H2
InChIKeyOFTSMESXTNDRCR-UHFFFAOYSA-N
XLogP3.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.21
LogP ≤ 53.00
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

[3-(2-chloroethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 114801038
[4-(2-hydroxyethyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 121200642
[3-(methylaminomethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 63263775
(3-benzylpyrrolidin-1-yl)-thiophen-2-ylmethanone
CID 110874320
[4-(aminomethyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 28706738
4-[[(3S)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95873674
2-[1-(thiophene-2-carbonyl)piperidin-3-yl]acetic acid
CID 62690225
ethane;(4-methylpiperidin-1-yl)-thiophen-2-ylmethanone
CID 142506623
[3-(methylamino)pyrrolidin-1-yl]-thiophen-2-ylmethanone;hydrochloride
CID 119413673
(3-pyrrolidin-1-ylpyrrolidin-1-yl)-thiophen-2-ylmethanone
CID 62947421
(3-phenylpyrrolidin-1-yl)-thiophen-2-ylmethanone
CID 2908197
5-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]pentyl 4-methylbenzenesulfonate
CID 168813872

Frequently Asked Questions

What is the IUPAC name of [3-(2-bromoethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [3-(2-bromoethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone (CID 114801408) is [3-(2-bromoethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [3-(2-bromoethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [3-(2-bromoethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCC(CCBr)C1.
What is the InChIKey of [3-(2-bromoethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is OFTSMESXTNDRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNOS/c12-5-3-9-4-6-13(8-9)11(14)10-2-1-7-15-10/h1-2,7,9H,3-6,8H2.
What are the key properties of [3-(2-bromoethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone?
[3-(2-bromoethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 288.21 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bromoethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 114801408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).