1-[2-(chloromethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone

C11H14ClNOS — CID 63394541

IUPAC1-[2-(chloromethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCCC1CCl
InChIInChI=1S/C11H14ClNOS/c12-7-10-2-1-4-13(10)11(14)6-9-3-5-15-8-9/h3,5,8,10H,1-2,4,6-7H2
InChIKeyKZISRQAXGIRBJB-UHFFFAOYSA-N
MW243.76 g/mol
LogP2.52
Rot. Bonds3

About 1-[2-(chloromethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone

1-[2-(chloromethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone (PubChem CID 63394541) has the molecular formula C11H14ClNOS and a molecular weight of 243.76 g/mol. Its IUPAC name is 1-[2-(chloromethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[2-(chloromethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
PubChem CID63394541
Molecular FormulaC11H14ClNOS
Molecular Weight243.76 g/mol
Exact Mass243.05
IUPAC Name1-[2-(chloromethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCCC1CCl
InChIInChI=1S/C11H14ClNOS/c12-7-10-2-1-4-13(10)11(14)6-9-3-5-15-8-9/h3,5,8,10H,1-2,4,6-7H2
InChIKeyKZISRQAXGIRBJB-UHFFFAOYSA-N
XLogP2.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.76
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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Related Compounds

1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carbaldehyde
CID 86196085
1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 55187813
2-(4-bromophenyl)-1-[2-(chloromethyl)pyrrolidin-1-yl]ethanone
CID 55186103
tert-butyl N-[[1-(2-thiophen-3-ylacetyl)pyrrolidin-2-yl]methyl]carbamate
CID 71632364
1-[2-(chloromethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 63395233
1-[2-(chloromethyl)azepan-1-yl]-2-(4-chlorophenyl)ethanone
CID 116639127
1-[2-(chloromethyl)piperidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 63395198
1-[(2S)-2-[(5-pyridin-4-yltetrazol-2-yl)methyl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 92578282
2-(chloromethyl)-1-(thiophen-3-ylmethyl)pyrrolidine
CID 63387601
(4aR,9aR)-5-methyl-1-(2-thiophen-3-ylacetyl)-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one
CID 110124806
tert-butyl (2S)-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxylate
CID 81003519
1-[(2R)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 124952372

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[2-(chloromethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone (CID 63394541) is 1-[2-(chloromethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[2-(chloromethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[2-(chloromethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone is O=C(Cc1ccsc1)N1CCCC1CCl.
What is the InChIKey of 1-[2-(chloromethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The InChIKey is KZISRQAXGIRBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNOS/c12-7-10-2-1-4-13(10)11(14)6-9-3-5-15-8-9/h3,5,8,10H,1-2,4,6-7H2.
What are the key properties of 1-[2-(chloromethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone?
1-[2-(chloromethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone has a molecular weight of 243.76 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 63394541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).