[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-thiophen-3-ylmethanone

C11H14ClNOS — CID 102787075

IUPAC[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-thiophen-3-ylmethanone
SMILESCC1CCN(C(=O)c2ccsc2)C1CCl
InChIInChI=1S/C11H14ClNOS/c1-8-2-4-13(10(8)6-12)11(14)9-3-5-15-7-9/h3,5,7-8,10H,2,4,6H2,1H3
InChIKeyCBHMYKMXRKSSFA-UHFFFAOYSA-N
MW243.76 g/mol
LogP2.84
Rot. Bonds2

About [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-thiophen-3-ylmethanone

[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-thiophen-3-ylmethanone (PubChem CID 102787075) has the molecular formula C11H14ClNOS and a molecular weight of 243.76 g/mol. Its IUPAC name is [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-thiophen-3-ylmethanone
PubChem CID102787075
Molecular FormulaC11H14ClNOS
Molecular Weight243.76 g/mol
Exact Mass243.05
IUPAC Name[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-thiophen-3-ylmethanone
SMILESCC1CCN(C(=O)c2ccsc2)C1CCl
InChIInChI=1S/C11H14ClNOS/c1-8-2-4-13(10(8)6-12)11(14)9-3-5-15-7-9/h3,5,7-8,10H,2,4,6H2,1H3
InChIKeyCBHMYKMXRKSSFA-UHFFFAOYSA-N
XLogP2.84
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.76
LogP ≤ 52.84
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-(chloromethyl)-3-methylpyrrolidin-1-yl]-phenylmethanone
CID 102786620
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 102786618
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 102786621
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 102787424
(3-bromothiophen-2-yl)-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102787597
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-3-pyridinyl)methanone
CID 102786489
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(3-chloro-2-methylphenyl)methanone
CID 107100299
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(furan-2-yl)methanone
CID 102787065
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 102787415
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 102786708
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 102787401
[(2S,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 97470128

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-thiophen-3-ylmethanone (CID 102787075) is [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-thiophen-3-ylmethanone is CC1CCN(C(=O)c2ccsc2)C1CCl.
What is the InChIKey of [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-thiophen-3-ylmethanone?
The InChIKey is CBHMYKMXRKSSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNOS/c1-8-2-4-13(10(8)6-12)11(14)9-3-5-15-7-9/h3,5,7-8,10H,2,4,6H2,1H3.
What are the key properties of [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-thiophen-3-ylmethanone?
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-thiophen-3-ylmethanone has a molecular weight of 243.76 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 102787075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).