4-(chloromethyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-one

C11H14ClNOS — CID 168507984

IUPAC4-(chloromethyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-one
SMILESCc1ccc(CN2CC(CCl)CC2=O)s1
InChIInChI=1S/C11H14ClNOS/c1-8-2-3-10(15-8)7-13-6-9(5-12)4-11(13)14/h2-3,9H,4-7H2,1H3
InChIKeyPFKYGZBKRQUKPB-UHFFFAOYSA-N
MW243.76 g/mol
LogP2.64
Rot. Bonds3

About 4-(chloromethyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-one

4-(chloromethyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-one (PubChem CID 168507984) has the molecular formula C11H14ClNOS and a molecular weight of 243.76 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-one
PubChem CID168507984
Molecular FormulaC11H14ClNOS
Molecular Weight243.76 g/mol
Exact Mass243.05
IUPAC Name4-(chloromethyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-one
SMILESCc1ccc(CN2CC(CCl)CC2=O)s1
InChIInChI=1S/C11H14ClNOS/c1-8-2-3-10(15-8)7-13-6-9(5-12)4-11(13)14/h2-3,9H,4-7H2,1H3
InChIKeyPFKYGZBKRQUKPB-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
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

4-ethynyl-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-one
CID 168501340
1-[(5-methylthiophen-2-yl)methyl]-5-oxopyrrolidine-3-sulfonamide
CID 168717902
4-(chloromethyl)-1-(thiophen-3-ylmethyl)pyrrolidin-2-one
CID 168508503
4-(chloromethyl)-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-one
CID 168508497
4-(chloromethyl)-1-[2-(4-methylphenyl)ethyl]pyrrolidin-2-one
CID 168507981
(4S)-1-[(4-fluorophenyl)methyl]-4-[(5-methylthiophen-2-yl)methylamino]pyrrolidin-2-one
CID 26326661
4-(chloromethyl)-1-[(6-chloro-2-pyridinyl)methyl]pyrrolidin-2-one
CID 168508472
3-methyl-1-[(5-methylthiophen-2-yl)methyl]piperazine-2,5-dione
CID 64968470
1-[(2-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)pyrrolidin-2-one
CID 168508474
4-(chloromethyl)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one
CID 168506958
4-(chloromethyl)-1-[2-(furan-3-yl)ethyl]pyrrolidin-2-one
CID 168508347
4-(chloromethyl)-1-[2-(3-chlorophenyl)-2-methylpropyl]pyrrolidin-2-one
CID 168506959

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-one (CID 168507984) is 4-(chloromethyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-one is Cc1ccc(CN2CC(CCl)CC2=O)s1.
What is the InChIKey of 4-(chloromethyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-one?
The InChIKey is PFKYGZBKRQUKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNOS/c1-8-2-3-10(15-8)7-13-6-9(5-12)4-11(13)14/h2-3,9H,4-7H2,1H3.
What are the key properties of 4-(chloromethyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-one?
4-(chloromethyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-one has a molecular weight of 243.76 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 168507984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).