2-[4-(hydroxymethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone

C13H17NO2S — CID 113371968

IUPAC2-[4-(hydroxymethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1ccc(CO)cc1)N1CCCC1
InChIInChI=1S/C13H17NO2S/c15-9-11-3-5-12(6-4-11)17-10-13(16)14-7-1-2-8-14/h3-6,15H,1-2,7-10H2
InChIKeyYLURTKXKSOEAHV-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.89
Rot. Bonds4

About 2-[4-(hydroxymethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone

2-[4-(hydroxymethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone (PubChem CID 113371968) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone
PubChem CID113371968
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name2-[4-(hydroxymethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1ccc(CO)cc1)N1CCCC1
InChIInChI=1S/C13H17NO2S/c15-9-11-3-5-12(6-4-11)17-10-13(16)14-7-1-2-8-14/h3-6,15H,1-2,7-10H2
InChIKeyYLURTKXKSOEAHV-UHFFFAOYSA-N
XLogP1.89
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-(hydroxymethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone with MolForge

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

Launch Full Analysis

Related Compounds

2-(4-hydroxyphenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 61031200
4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoic acid
CID 16791377
4-[2-(azocan-1-yl)-2-oxoethyl]sulfanylbenzoic acid
CID 43242305
1-(azepan-1-yl)-2-naphthalen-2-ylsulfanylethanone
CID 56736237
2-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 114236277
2-(3,4-difluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 51073254
1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylphenyl]butan-1-one
CID 82164633
2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 28561501
2-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylethanone
CID 114236281
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-piperidin-1-ylethanone
CID 60652389
5-[2-(azocan-1-yl)-2-oxoethyl]sulfanylfuran-2-carboxylic acid
CID 63942950
5-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-2-chlorobenzoic acid
CID 113371637

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-(hydroxymethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone (CID 113371968) is 2-[4-(hydroxymethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-(hydroxymethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-(hydroxymethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone is O=C(CSc1ccc(CO)cc1)N1CCCC1.
What is the InChIKey of 2-[4-(hydroxymethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone?
The InChIKey is YLURTKXKSOEAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c15-9-11-3-5-12(6-4-11)17-10-13(16)14-7-1-2-8-14/h3-6,15H,1-2,7-10H2.
What are the key properties of 2-[4-(hydroxymethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone?
2-[4-(hydroxymethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone has a molecular weight of 251.35 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 113371968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).