1-pyrrolidin-1-yl-2-(4-sulfanylphenyl)ethanone

C12H15NOS — CID 107019336

IUPAC1-pyrrolidin-1-yl-2-(4-sulfanylphenyl)ethanone
SMILESO=C(Cc1ccc(S)cc1)N1CCCC1
InChIInChI=1S/C12H15NOS/c14-12(13-7-1-2-8-13)9-10-3-5-11(15)6-4-10/h3-6,15H,1-2,7-9H2
InChIKeyZYVLHUQOJSVMOY-UHFFFAOYSA-N
MW221.33 g/mol
LogP2.14
Rot. Bonds2

About 1-pyrrolidin-1-yl-2-(4-sulfanylphenyl)ethanone

1-pyrrolidin-1-yl-2-(4-sulfanylphenyl)ethanone (PubChem CID 107019336) has the molecular formula C12H15NOS and a molecular weight of 221.33 g/mol. Its IUPAC name is 1-pyrrolidin-1-yl-2-(4-sulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-pyrrolidin-1-yl-2-(4-sulfanylphenyl)ethanone
PubChem CID107019336
Molecular FormulaC12H15NOS
Molecular Weight221.33 g/mol
Exact Mass221.09
IUPAC Name1-pyrrolidin-1-yl-2-(4-sulfanylphenyl)ethanone
SMILESO=C(Cc1ccc(S)cc1)N1CCCC1
InChIInChI=1S/C12H15NOS/c14-12(13-7-1-2-8-13)9-10-3-5-11(15)6-4-10/h3-6,15H,1-2,7-9H2
InChIKeyZYVLHUQOJSVMOY-UHFFFAOYSA-N
XLogP2.14
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-pyrrolidin-1-yl-2-(4-sulfanylphenyl)ethanone 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

1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-(4-sulfanylphenyl)ethanone
CID 107226666
1-(4-ethyl-4-methylpiperidin-1-yl)-2-(4-sulfanylphenyl)ethanone
CID 107029300
1-(1,3-dihydroisoindol-2-yl)-2-(4-sulfanylphenyl)ethanone
CID 107028038
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940
2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110798689
2-(4-nitrophenyl)-1-piperidin-1-ylethanone
CID 3594276
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-sulfanylphenyl)ethanone
CID 107020839
2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone
CID 10422618
2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone
CID 71683361
N-(1-oxo-1-piperidin-1-ylpropan-2-yl)-2-(4-sulfanylphenyl)acetamide
CID 107034590
N-methyl-N-[4-(2-oxo-2-piperidin-1-ylethyl)phenyl]acetamide
CID 110674829
4-[2-(azocan-1-yl)-2-oxoethyl]-N'-hydroxybenzenecarboximidamide
CID 77000979

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-yl-2-(4-sulfanylphenyl)ethanone?
The IUPAC name of 1-pyrrolidin-1-yl-2-(4-sulfanylphenyl)ethanone (CID 107019336) is 1-pyrrolidin-1-yl-2-(4-sulfanylphenyl)ethanone.
What is the SMILES notation for 1-pyrrolidin-1-yl-2-(4-sulfanylphenyl)ethanone?
The canonical SMILES for 1-pyrrolidin-1-yl-2-(4-sulfanylphenyl)ethanone is O=C(Cc1ccc(S)cc1)N1CCCC1.
What is the InChIKey of 1-pyrrolidin-1-yl-2-(4-sulfanylphenyl)ethanone?
The InChIKey is ZYVLHUQOJSVMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c14-12(13-7-1-2-8-13)9-10-3-5-11(15)6-4-10/h3-6,15H,1-2,7-9H2.
What are the key properties of 1-pyrrolidin-1-yl-2-(4-sulfanylphenyl)ethanone?
1-pyrrolidin-1-yl-2-(4-sulfanylphenyl)ethanone has a molecular weight of 221.33 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-yl-2-(4-sulfanylphenyl)ethanone is sourced from PubChem (CID 107019336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).