2-(4-methylphenyl)sulfanyl-1-pyrrolidin-1-ylethanone

C13H17NOS — CID 875861

IUPAC2-(4-methylphenyl)sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(SCC(=O)N2CCCC2)cc1
InChIInChI=1S/C13H17NOS/c1-11-4-6-12(7-5-11)16-10-13(15)14-8-2-3-9-14/h4-7H,2-3,8-10H2,1H3
InChIKeyKWHVJEUEUMPYAY-UHFFFAOYSA-N
MW235.35 g/mol
LogP2.71
Rot. Bonds3

About 2-(4-methylphenyl)sulfanyl-1-pyrrolidin-1-ylethanone

2-(4-methylphenyl)sulfanyl-1-pyrrolidin-1-ylethanone (PubChem CID 875861) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanyl-1-pyrrolidin-1-ylethanone
PubChem CID875861
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name2-(4-methylphenyl)sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(SCC(=O)N2CCCC2)cc1
InChIInChI=1S/C13H17NOS/c1-11-4-6-12(7-5-11)16-10-13(15)14-8-2-3-9-14/h4-7H,2-3,8-10H2,1H3
InChIKeyKWHVJEUEUMPYAY-UHFFFAOYSA-N
XLogP2.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 52.71
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-ylethanone?
The IUPAC name of 2-(4-methylphenyl)sulfanyl-1-pyrrolidin-1-ylethanone (CID 875861) is 2-(4-methylphenyl)sulfanyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(4-methylphenyl)sulfanyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(4-methylphenyl)sulfanyl-1-pyrrolidin-1-ylethanone is Cc1ccc(SCC(=O)N2CCCC2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanyl-1-pyrrolidin-1-ylethanone?
The InChIKey is KWHVJEUEUMPYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-11-4-6-12(7-5-11)16-10-13(15)14-8-2-3-9-14/h4-7H,2-3,8-10H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfanyl-1-pyrrolidin-1-ylethanone?
2-(4-methylphenyl)sulfanyl-1-pyrrolidin-1-ylethanone has a molecular weight of 235.35 g/mol, XLogP of 2.71, 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-ylethanone is sourced from PubChem (CID 875861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).