(2-ethylsulfanylphenyl)-pyrrolidin-1-ylmethanone

C13H17NOS — CID 970663

IUPAC(2-ethylsulfanylphenyl)-pyrrolidin-1-ylmethanone
SMILESCCSc1ccccc1C(=O)N1CCCC1
InChIInChI=1S/C13H17NOS/c1-2-16-12-8-4-3-7-11(12)13(15)14-9-5-6-10-14/h3-4,7-8H,2,5-6,9-10H2,1H3
InChIKeyPVXQVZKWULJNNF-UHFFFAOYSA-N
MW235.35 g/mol
LogP3.03
Rot. Bonds3

About (2-ethylsulfanylphenyl)-pyrrolidin-1-ylmethanone

(2-ethylsulfanylphenyl)-pyrrolidin-1-ylmethanone (PubChem CID 970663) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is (2-ethylsulfanylphenyl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(2-ethylsulfanylphenyl)-pyrrolidin-1-ylmethanone
PubChem CID970663
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name(2-ethylsulfanylphenyl)-pyrrolidin-1-ylmethanone
SMILESCCSc1ccccc1C(=O)N1CCCC1
InChIInChI=1S/C13H17NOS/c1-2-16-12-8-4-3-7-11(12)13(15)14-9-5-6-10-14/h3-4,7-8H,2,5-6,9-10H2,1H3
InChIKeyPVXQVZKWULJNNF-UHFFFAOYSA-N
XLogP3.03
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 ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2-ethylsulfanylphenyl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (2-ethylsulfanylphenyl)-pyrrolidin-1-ylmethanone (CID 970663) is (2-ethylsulfanylphenyl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (2-ethylsulfanylphenyl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (2-ethylsulfanylphenyl)-pyrrolidin-1-ylmethanone is CCSc1ccccc1C(=O)N1CCCC1.
What is the InChIKey of (2-ethylsulfanylphenyl)-pyrrolidin-1-ylmethanone?
The InChIKey is PVXQVZKWULJNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-2-16-12-8-4-3-7-11(12)13(15)14-9-5-6-10-14/h3-4,7-8H,2,5-6,9-10H2,1H3.
What are the key properties of (2-ethylsulfanylphenyl)-pyrrolidin-1-ylmethanone?
(2-ethylsulfanylphenyl)-pyrrolidin-1-ylmethanone has a molecular weight of 235.35 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylsulfanylphenyl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 970663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).