3-(4-methylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one

C14H19NOS — CID 893368

IUPAC3-(4-methylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1ccc(SCCC(=O)N2CCCC2)cc1
InChIInChI=1S/C14H19NOS/c1-12-4-6-13(7-5-12)17-11-8-14(16)15-9-2-3-10-15/h4-7H,2-3,8-11H2,1H3
InChIKeyWKDKTLIJLHJGBT-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.10
Rot. Bonds4

About 3-(4-methylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one

3-(4-methylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 893368) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
PubChem CID893368
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name3-(4-methylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1ccc(SCCC(=O)N2CCCC2)cc1
InChIInChI=1S/C14H19NOS/c1-12-4-6-13(7-5-12)17-11-8-14(16)15-9-2-3-10-15/h4-7H,2-3,8-11H2,1H3
InChIKeyWKDKTLIJLHJGBT-UHFFFAOYSA-N
XLogP3.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-(4-methylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one (CID 893368) is 3-(4-methylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-(4-methylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-(4-methylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one is Cc1ccc(SCCC(=O)N2CCCC2)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is WKDKTLIJLHJGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-12-4-6-13(7-5-12)17-11-8-14(16)15-9-2-3-10-15/h4-7H,2-3,8-11H2,1H3.
What are the key properties of 3-(4-methylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
3-(4-methylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 249.38 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 893368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).