1-[3-(2-bromoethyl)pyrrolidin-1-yl]-2-(thian-4-yl)ethanone

C13H22BrNOS — CID 114801753

IUPAC1-[3-(2-bromoethyl)pyrrolidin-1-yl]-2-(thian-4-yl)ethanone
SMILESO=C(CC1CCSCC1)N1CCC(CCBr)C1
InChIInChI=1S/C13H22BrNOS/c14-5-1-12-2-6-15(10-12)13(16)9-11-3-7-17-8-4-11/h11-12H,1-10H2
InChIKeyFMFZLHMFKWBNSK-UHFFFAOYSA-N
MW320.30 g/mol
LogP3.15
Rot. Bonds4

About 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-2-(thian-4-yl)ethanone

1-[3-(2-bromoethyl)pyrrolidin-1-yl]-2-(thian-4-yl)ethanone (PubChem CID 114801753) has the molecular formula C13H22BrNOS and a molecular weight of 320.30 g/mol. Its IUPAC name is 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-2-(thian-4-yl)ethanone.

Molecular Properties

Compound Name1-[3-(2-bromoethyl)pyrrolidin-1-yl]-2-(thian-4-yl)ethanone
PubChem CID114801753
Molecular FormulaC13H22BrNOS
Molecular Weight320.30 g/mol
Exact Mass319.06
IUPAC Name1-[3-(2-bromoethyl)pyrrolidin-1-yl]-2-(thian-4-yl)ethanone
SMILESO=C(CC1CCSCC1)N1CCC(CCBr)C1
InChIInChI=1S/C13H22BrNOS/c14-5-1-12-2-6-15(10-12)13(16)9-11-3-7-17-8-4-11/h11-12H,1-10H2
InChIKeyFMFZLHMFKWBNSK-UHFFFAOYSA-N
XLogP3.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 53.15
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

2-(1-adamantyl)-1-[3-(2-bromoethyl)pyrrolidin-1-yl]ethanone
CID 114801488
1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 114801661
1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 114801720
1-piperidin-1-yl-2-(thian-4-yl)ethanone
CID 71917750
1-[3-(2-chloroethyl)pyrrolidin-1-yl]-2-cyclopentylethanone
CID 114801292
1-(3-methylpiperazin-1-yl)-2-(thian-4-yl)ethanone
CID 83145896
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(thian-4-yl)ethanone
CID 83135935
1-[3-(2-bromoethyl)pyrrolidin-1-yl]heptan-1-one
CID 114801413
4-[2-(thian-4-yl)acetyl]piperazine-1-carbaldehyde
CID 110850174
1-[3-(2-bromoethyl)pyrrolidin-1-yl]-2-phenylethanone
CID 114801701
2-[4-[2-(thian-4-yl)acetyl]morpholin-2-yl]acetic acid
CID 83144878
1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 114801409

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-2-(thian-4-yl)ethanone?
The IUPAC name of 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-2-(thian-4-yl)ethanone (CID 114801753) is 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-2-(thian-4-yl)ethanone.
What is the SMILES notation for 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-2-(thian-4-yl)ethanone?
The canonical SMILES for 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-2-(thian-4-yl)ethanone is O=C(CC1CCSCC1)N1CCC(CCBr)C1.
What is the InChIKey of 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-2-(thian-4-yl)ethanone?
The InChIKey is FMFZLHMFKWBNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrNOS/c14-5-1-12-2-6-15(10-12)13(16)9-11-3-7-17-8-4-11/h11-12H,1-10H2.
What are the key properties of 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-2-(thian-4-yl)ethanone?
1-[3-(2-bromoethyl)pyrrolidin-1-yl]-2-(thian-4-yl)ethanone has a molecular weight of 320.30 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-2-(thian-4-yl)ethanone is sourced from PubChem (CID 114801753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).