4-(chloromethyl)-1-(2-propan-2-ylsulfanylphenyl)pyrrolidin-2-one

C14H18ClNOS — CID 168506995

IUPAC4-(chloromethyl)-1-(2-propan-2-ylsulfanylphenyl)pyrrolidin-2-one
SMILESCC(C)Sc1ccccc1N1CC(CCl)CC1=O
InChIInChI=1S/C14H18ClNOS/c1-10(2)18-13-6-4-3-5-12(13)16-9-11(8-15)7-14(16)17/h3-6,10-11H,7-9H2,1-2H3
InChIKeyYAQGEOBNLBSJPJ-UHFFFAOYSA-N
MW283.82 g/mol
LogP3.78
Rot. Bonds4

About 4-(chloromethyl)-1-(2-propan-2-ylsulfanylphenyl)pyrrolidin-2-one

4-(chloromethyl)-1-(2-propan-2-ylsulfanylphenyl)pyrrolidin-2-one (PubChem CID 168506995) has the molecular formula C14H18ClNOS and a molecular weight of 283.82 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(2-propan-2-ylsulfanylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-(2-propan-2-ylsulfanylphenyl)pyrrolidin-2-one
PubChem CID168506995
Molecular FormulaC14H18ClNOS
Molecular Weight283.82 g/mol
Exact Mass283.08
IUPAC Name4-(chloromethyl)-1-(2-propan-2-ylsulfanylphenyl)pyrrolidin-2-one
SMILESCC(C)Sc1ccccc1N1CC(CCl)CC1=O
InChIInChI=1S/C14H18ClNOS/c1-10(2)18-13-6-4-3-5-12(13)16-9-11(8-15)7-14(16)17/h3-6,10-11H,7-9H2,1-2H3
InChIKeyYAQGEOBNLBSJPJ-UHFFFAOYSA-N
XLogP3.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.82
LogP ≤ 53.78
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-chloro-1-(2-propan-2-ylsulfanylphenyl)pyrrolidin-2-one
CID 168687317
4-(chloromethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168509216
4-(chloromethyl)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one
CID 168509083
4-(chloromethyl)-1-(2-morpholin-4-ylphenyl)pyrrolidin-2-one
CID 168509079
1-(2-benzylphenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509240
1-(2-chloro-3-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509484
4-(chloromethyl)-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one
CID 168509230
4-(chloromethyl)-1-(1-methylindazol-4-yl)pyrrolidin-2-one
CID 168508126
4-(chloromethyl)-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one
CID 168508019
4-chloro-1-(2-methylsulfanylphenyl)pyrrolidin-2-one
CID 168687946
1-(2-amino-6-chloro-3-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508785
4-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-2-one
CID 168509517

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(2-propan-2-ylsulfanylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-(2-propan-2-ylsulfanylphenyl)pyrrolidin-2-one (CID 168506995) is 4-(chloromethyl)-1-(2-propan-2-ylsulfanylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-(2-propan-2-ylsulfanylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-(2-propan-2-ylsulfanylphenyl)pyrrolidin-2-one is CC(C)Sc1ccccc1N1CC(CCl)CC1=O.
What is the InChIKey of 4-(chloromethyl)-1-(2-propan-2-ylsulfanylphenyl)pyrrolidin-2-one?
The InChIKey is YAQGEOBNLBSJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNOS/c1-10(2)18-13-6-4-3-5-12(13)16-9-11(8-15)7-14(16)17/h3-6,10-11H,7-9H2,1-2H3.
What are the key properties of 4-(chloromethyl)-1-(2-propan-2-ylsulfanylphenyl)pyrrolidin-2-one?
4-(chloromethyl)-1-(2-propan-2-ylsulfanylphenyl)pyrrolidin-2-one has a molecular weight of 283.82 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(2-propan-2-ylsulfanylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 168506995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).