S-[5-(1,3-dioxoisoindol-2-yl)pentyl] ethanethioate

C15H17NO3S — CID 87173921

IUPACS-[5-(1,3-dioxoisoindol-2-yl)pentyl] ethanethioate
SMILESCC(=O)SCCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H17NO3S/c1-11(17)20-10-6-2-5-9-16-14(18)12-7-3-4-8-13(12)15(16)19/h3-4,7-8H,2,5-6,9-10H2,1H3
InChIKeyILCRVRPCMFSKFJ-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.73
Rot. Bonds6

About S-[5-(1,3-dioxoisoindol-2-yl)pentyl] ethanethioate

S-[5-(1,3-dioxoisoindol-2-yl)pentyl] ethanethioate (PubChem CID 87173921) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is S-[5-(1,3-dioxoisoindol-2-yl)pentyl] ethanethioate.

Molecular Properties

Compound NameS-[5-(1,3-dioxoisoindol-2-yl)pentyl] ethanethioate
PubChem CID87173921
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC NameS-[5-(1,3-dioxoisoindol-2-yl)pentyl] ethanethioate
SMILESCC(=O)SCCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H17NO3S/c1-11(17)20-10-6-2-5-9-16-14(18)12-7-3-4-8-13(12)15(16)19/h3-4,7-8H,2,5-6,9-10H2,1H3
InChIKeyILCRVRPCMFSKFJ-UHFFFAOYSA-N
XLogP2.73
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[5-(1,3-dioxoisoindol-2-yl)pentyl] ethanethioate 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-[6-[6-(1,3-dioxoisoindol-2-yl)hexyldisulfanyl]hexyl]isoindole-1,3-dione
CID 15499684
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(7-propylsulfanylheptyl)isoindole-1,3-dione
CID 139959295
12-(1,3-dioxoisoindol-2-yl)dodecylphosphonic acid
CID 67078811
5-(1,3-dioxoisoindol-2-yl)pentyl-triethylazanium
CID 26723330
CID 88976080
CID 88976080
2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937
2-(4-hydroxybutyl)isoindole-1,3-dione;2-(3-hydroxypropyl)isoindole-1,3-dione
CID 21468228
2-[7-(dimethylamino)heptyl]isoindole-1,3-dione
CID 139959528
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433
2-(4-dimethylphosphorylbutyl)isoindole-1,3-dione
CID 10084995
6-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326

Frequently Asked Questions

What is the IUPAC name of S-[5-(1,3-dioxoisoindol-2-yl)pentyl] ethanethioate?
The IUPAC name of S-[5-(1,3-dioxoisoindol-2-yl)pentyl] ethanethioate (CID 87173921) is S-[5-(1,3-dioxoisoindol-2-yl)pentyl] ethanethioate.
What is the SMILES notation for S-[5-(1,3-dioxoisoindol-2-yl)pentyl] ethanethioate?
The canonical SMILES for S-[5-(1,3-dioxoisoindol-2-yl)pentyl] ethanethioate is CC(=O)SCCCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of S-[5-(1,3-dioxoisoindol-2-yl)pentyl] ethanethioate?
The InChIKey is ILCRVRPCMFSKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-11(17)20-10-6-2-5-9-16-14(18)12-7-3-4-8-13(12)15(16)19/h3-4,7-8H,2,5-6,9-10H2,1H3.
What are the key properties of S-[5-(1,3-dioxoisoindol-2-yl)pentyl] ethanethioate?
S-[5-(1,3-dioxoisoindol-2-yl)pentyl] ethanethioate has a molecular weight of 291.37 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-(1,3-dioxoisoindol-2-yl)pentyl] ethanethioate is sourced from PubChem (CID 87173921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).