1-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylbutan-1-one

C15H21NOS — CID 177255780

IUPAC1-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylbutan-1-one
SMILESCCC(C(=O)c1ccc(SC)cc1)N1CCCC1
InChIInChI=1S/C15H21NOS/c1-3-14(16-10-4-5-11-16)15(17)12-6-8-13(18-2)9-7-12/h6-9,14H,3-5,10-11H2,1-2H3
InChIKeyHFGRKVIFZMDVFK-UHFFFAOYSA-N
MW263.41 g/mol
LogP3.47
Rot. Bonds5

About 1-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylbutan-1-one

1-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylbutan-1-one (PubChem CID 177255780) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylbutan-1-one
PubChem CID177255780
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name1-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylbutan-1-one
SMILESCCC(C(=O)c1ccc(SC)cc1)N1CCCC1
InChIInChI=1S/C15H21NOS/c1-3-14(16-10-4-5-11-16)15(17)12-6-8-13(18-2)9-7-12/h6-9,14H,3-5,10-11H2,1-2H3
InChIKeyHFGRKVIFZMDVFK-UHFFFAOYSA-N
XLogP3.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of 1-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylbutan-1-one (CID 177255780) is 1-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for 1-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylbutan-1-one is CCC(C(=O)c1ccc(SC)cc1)N1CCCC1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylbutan-1-one?
The InChIKey is HFGRKVIFZMDVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c1-3-14(16-10-4-5-11-16)15(17)12-6-8-13(18-2)9-7-12/h6-9,14H,3-5,10-11H2,1-2H3.
What are the key properties of 1-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylbutan-1-one?
1-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylbutan-1-one has a molecular weight of 263.41 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 177255780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).