2-(4-methylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one

C14H19NOS — CID 2942332

IUPAC2-(4-methylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1ccc(SC(C)C(=O)N2CCCC2)cc1
InChIInChI=1S/C14H19NOS/c1-11-5-7-13(8-6-11)17-12(2)14(16)15-9-3-4-10-15/h5-8,12H,3-4,9-10H2,1-2H3
InChIKeyRSYWHMJHSIOPIQ-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.10
Rot. Bonds3

About 2-(4-methylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one

2-(4-methylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 2942332) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
PubChem CID2942332
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name2-(4-methylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1ccc(SC(C)C(=O)N2CCCC2)cc1
InChIInChI=1S/C14H19NOS/c1-11-5-7-13(8-6-11)17-12(2)14(16)15-9-3-4-10-15/h5-8,12H,3-4,9-10H2,1-2H3
InChIKeyRSYWHMJHSIOPIQ-UHFFFAOYSA-N
XLogP3.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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 2-(4-methylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-(4-methylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one (CID 2942332) is 2-(4-methylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-(4-methylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-(4-methylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one is Cc1ccc(SC(C)C(=O)N2CCCC2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is RSYWHMJHSIOPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-11-5-7-13(8-6-11)17-12(2)14(16)15-9-3-4-10-15/h5-8,12H,3-4,9-10H2,1-2H3.
What are the key properties of 2-(4-methylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
2-(4-methylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 249.38 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 2942332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).