4-(chloromethyl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one

C12H14ClNOS — CID 168507625

IUPAC4-(chloromethyl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
SMILESCSc1cccc(N2CC(CCl)CC2=O)c1
InChIInChI=1S/C12H14ClNOS/c1-16-11-4-2-3-10(6-11)14-8-9(7-13)5-12(14)15/h2-4,6,9H,5,7-8H2,1H3
InChIKeyLAUUKYSZWMLIOL-UHFFFAOYSA-N
MW255.77 g/mol
LogP3.00
Rot. Bonds3

About 4-(chloromethyl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one

4-(chloromethyl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one (PubChem CID 168507625) has the molecular formula C12H14ClNOS and a molecular weight of 255.77 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
PubChem CID168507625
Molecular FormulaC12H14ClNOS
Molecular Weight255.77 g/mol
Exact Mass255.05
IUPAC Name4-(chloromethyl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
SMILESCSc1cccc(N2CC(CCl)CC2=O)c1
InChIInChI=1S/C12H14ClNOS/c1-16-11-4-2-3-10(6-11)14-8-9(7-13)5-12(14)15/h2-4,6,9H,5,7-8H2,1H3
InChIKeyLAUUKYSZWMLIOL-UHFFFAOYSA-N
XLogP3.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.77
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

4-(chloromethyl)-1-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 168509492
4-(chloromethyl)-1-(3-piperidin-1-ylphenyl)pyrrolidin-2-one
CID 168509498
(3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2433248
4-(chloromethyl)-1-(4-fluoro-3-methylphenyl)pyrrolidin-2-one
CID 168507722
4-(chloromethyl)-1-(3,4-dichlorophenyl)pyrrolidin-2-one
CID 168508820
(4R)-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
CID 34365838
N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]-2-methylpropanamide
CID 168506970
tert-butyl 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168506924
4-(chloromethyl)-1-[3-(tetrazol-1-yl)phenyl]pyrrolidin-2-one
CID 168509434
4-(chloromethyl)-1-(3,4-dibromophenyl)pyrrolidin-2-one
CID 168508786
4-(chloromethyl)-1-(3-fluoro-4-hydroxyphenyl)pyrrolidin-2-one
CID 168508834
4-(bromomethyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
CID 168504300

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one (CID 168507625) is 4-(chloromethyl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one is CSc1cccc(N2CC(CCl)CC2=O)c1.
What is the InChIKey of 4-(chloromethyl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one?
The InChIKey is LAUUKYSZWMLIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNOS/c1-16-11-4-2-3-10(6-11)14-8-9(7-13)5-12(14)15/h2-4,6,9H,5,7-8H2,1H3.
What are the key properties of 4-(chloromethyl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one?
4-(chloromethyl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one has a molecular weight of 255.77 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 4-(chloromethyl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 168507625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).