(2-tert-butylsulfanyl-4-pyridinyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone

C15H22N2O2S — CID 110008861

IUPAC(2-tert-butylsulfanyl-4-pyridinyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCC(C)(C)Sc1cc(C(=O)N2CCC(CO)C2)ccn1
InChIInChI=1S/C15H22N2O2S/c1-15(2,3)20-13-8-12(4-6-16-13)14(19)17-7-5-11(9-17)10-18/h4,6,8,11,18H,5,7,9-10H2,1-3H3
InChIKeyPRHXALMXDODVCC-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.43
Rot. Bonds3

About (2-tert-butylsulfanyl-4-pyridinyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone

(2-tert-butylsulfanyl-4-pyridinyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 110008861) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is (2-tert-butylsulfanyl-4-pyridinyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-tert-butylsulfanyl-4-pyridinyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID110008861
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name(2-tert-butylsulfanyl-4-pyridinyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCC(C)(C)Sc1cc(C(=O)N2CCC(CO)C2)ccn1
InChIInChI=1S/C15H22N2O2S/c1-15(2,3)20-13-8-12(4-6-16-13)14(19)17-7-5-11(9-17)10-18/h4,6,8,11,18H,5,7,9-10H2,1-3H3
InChIKeyPRHXALMXDODVCC-UHFFFAOYSA-N
XLogP2.43
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2-tert-butylsulfanyl-4-pyridinyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-tert-butylsulfanyl-4-pyridinyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-tert-butylsulfanyl-4-pyridinyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 110008861) is (2-tert-butylsulfanyl-4-pyridinyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-tert-butylsulfanyl-4-pyridinyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-tert-butylsulfanyl-4-pyridinyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone is CC(C)(C)Sc1cc(C(=O)N2CCC(CO)C2)ccn1.
What is the InChIKey of (2-tert-butylsulfanyl-4-pyridinyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is PRHXALMXDODVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-15(2,3)20-13-8-12(4-6-16-13)14(19)17-7-5-11(9-17)10-18/h4,6,8,11,18H,5,7,9-10H2,1-3H3.
What are the key properties of (2-tert-butylsulfanyl-4-pyridinyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(2-tert-butylsulfanyl-4-pyridinyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 294.42 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butylsulfanyl-4-pyridinyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 110008861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).