1-(1,3-dihydroisoindol-2-yl)-2-(4-sulfanylphenyl)ethanone

C16H15NOS — CID 107028038

IUPAC1-(1,3-dihydroisoindol-2-yl)-2-(4-sulfanylphenyl)ethanone
SMILESO=C(Cc1ccc(S)cc1)N1Cc2ccccc2C1
InChIInChI=1S/C16H15NOS/c18-16(9-12-5-7-15(19)8-6-12)17-10-13-3-1-2-4-14(13)11-17/h1-8,19H,9-11H2
InChIKeyCZMRZYSRAZUVFF-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.06
Rot. Bonds2

About 1-(1,3-dihydroisoindol-2-yl)-2-(4-sulfanylphenyl)ethanone

1-(1,3-dihydroisoindol-2-yl)-2-(4-sulfanylphenyl)ethanone (PubChem CID 107028038) has the molecular formula C16H15NOS and a molecular weight of 269.37 g/mol. Its IUPAC name is 1-(1,3-dihydroisoindol-2-yl)-2-(4-sulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-(1,3-dihydroisoindol-2-yl)-2-(4-sulfanylphenyl)ethanone
PubChem CID107028038
Molecular FormulaC16H15NOS
Molecular Weight269.37 g/mol
Exact Mass269.09
IUPAC Name1-(1,3-dihydroisoindol-2-yl)-2-(4-sulfanylphenyl)ethanone
SMILESO=C(Cc1ccc(S)cc1)N1Cc2ccccc2C1
InChIInChI=1S/C16H15NOS/c18-16(9-12-5-7-15(19)8-6-12)17-10-13-3-1-2-4-14(13)11-17/h1-8,19H,9-11H2
InChIKeyCZMRZYSRAZUVFF-UHFFFAOYSA-N
XLogP3.06
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(1,3-dihydroisoindol-2-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-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-sulfanylphenyl)ethanone
CID 107020839
1-(1,3-dihydroisoindol-2-yl)-2-phenylethanone
CID 110472108
2-(4-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone
CID 62204619
1-pyrrolidin-1-yl-2-(4-sulfanylphenyl)ethanone
CID 107019336
2-(2-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone
CID 62204617
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzonitrile
CID 62404386
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethanone
CID 90895697
1-(4-ethyl-4-methylpiperidin-1-yl)-2-(4-sulfanylphenyl)ethanone
CID 107029300
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone
CID 110437097
2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]isoindole-1,3-dione
CID 110343489
2-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2440562
1-(1,3-dihydroisoindol-2-yl)butan-1-one
CID 63613926

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydroisoindol-2-yl)-2-(4-sulfanylphenyl)ethanone?
The IUPAC name of 1-(1,3-dihydroisoindol-2-yl)-2-(4-sulfanylphenyl)ethanone (CID 107028038) is 1-(1,3-dihydroisoindol-2-yl)-2-(4-sulfanylphenyl)ethanone.
What is the SMILES notation for 1-(1,3-dihydroisoindol-2-yl)-2-(4-sulfanylphenyl)ethanone?
The canonical SMILES for 1-(1,3-dihydroisoindol-2-yl)-2-(4-sulfanylphenyl)ethanone is O=C(Cc1ccc(S)cc1)N1Cc2ccccc2C1.
What is the InChIKey of 1-(1,3-dihydroisoindol-2-yl)-2-(4-sulfanylphenyl)ethanone?
The InChIKey is CZMRZYSRAZUVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NOS/c18-16(9-12-5-7-15(19)8-6-12)17-10-13-3-1-2-4-14(13)11-17/h1-8,19H,9-11H2.
What are the key properties of 1-(1,3-dihydroisoindol-2-yl)-2-(4-sulfanylphenyl)ethanone?
1-(1,3-dihydroisoindol-2-yl)-2-(4-sulfanylphenyl)ethanone has a molecular weight of 269.37 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydroisoindol-2-yl)-2-(4-sulfanylphenyl)ethanone is sourced from PubChem (CID 107028038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).