2-[2-fluoro-2-(4-methoxyphenyl)sulfanylethyl]isoindole-1,3-dione

C17H14FNO3S — CID 11381960

IUPAC2-[2-fluoro-2-(4-methoxyphenyl)sulfanylethyl]isoindole-1,3-dione
SMILESCOc1ccc(SC(F)CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H14FNO3S/c1-22-11-6-8-12(9-7-11)23-15(18)10-19-16(20)13-4-2-3-5-14(13)17(19)21/h2-9,15H,10H2,1H3
InChIKeyJVXXITUKGHGJDL-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.38
Rot. Bonds5

About 2-[2-fluoro-2-(4-methoxyphenyl)sulfanylethyl]isoindole-1,3-dione

2-[2-fluoro-2-(4-methoxyphenyl)sulfanylethyl]isoindole-1,3-dione (PubChem CID 11381960) has the molecular formula C17H14FNO3S and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-[2-fluoro-2-(4-methoxyphenyl)sulfanylethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-fluoro-2-(4-methoxyphenyl)sulfanylethyl]isoindole-1,3-dione
PubChem CID11381960
Molecular FormulaC17H14FNO3S
Molecular Weight331.37 g/mol
Exact Mass331.07
IUPAC Name2-[2-fluoro-2-(4-methoxyphenyl)sulfanylethyl]isoindole-1,3-dione
SMILESCOc1ccc(SC(F)CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H14FNO3S/c1-22-11-6-8-12(9-7-11)23-15(18)10-19-16(20)13-4-2-3-5-14(13)17(19)21/h2-9,15H,10H2,1H3
InChIKeyJVXXITUKGHGJDL-UHFFFAOYSA-N
XLogP3.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-fluoro-2-(4-methoxyphenyl)sulfinylethyl]isoindole-1,3-dione
CID 11175434
2-[2-hydroxy-3-(4-methoxyphenoxy)propyl]isoindole-1,3-dione
CID 2880296
(2S)-3-(1,3-dioxoisoindol-2-yl)-2-(4-methoxyphenyl)propanoic acid
CID 102005725
2-[2-hydroxy-3-(4-methoxyanilino)propyl]isoindole-1,3-dione
CID 171988818
2-[[4-(difluoromethylsulfanyl)phenyl]methyl]isoindole-1,3-dione
CID 52801221
10-(1,3-dioxoisoindol-2-yl)decyl-tris(4-methoxyphenyl)phosphanium
CID 70693782
2-[(3,5-dimethoxyphenoxy)methyl]isoindole-1,3-dione
CID 10852650
2-(1,3-dioxoisoindol-2-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 699193
2-(3-bromo-2-methoxypropyl)isoindole-1,3-dione
CID 121378395
2-[(E)-4-(4-methoxyphenyl)but-3-enyl]isoindole-1,3-dione
CID 10566659
3-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoic acid
CID 3121010
2-[4-(4-methoxyphenyl)phenyl]isoindole-1,3-dione
CID 123891314

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-2-(4-methoxyphenyl)sulfanylethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-fluoro-2-(4-methoxyphenyl)sulfanylethyl]isoindole-1,3-dione (CID 11381960) is 2-[2-fluoro-2-(4-methoxyphenyl)sulfanylethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-fluoro-2-(4-methoxyphenyl)sulfanylethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-fluoro-2-(4-methoxyphenyl)sulfanylethyl]isoindole-1,3-dione is COc1ccc(SC(F)CN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[2-fluoro-2-(4-methoxyphenyl)sulfanylethyl]isoindole-1,3-dione?
The InChIKey is JVXXITUKGHGJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO3S/c1-22-11-6-8-12(9-7-11)23-15(18)10-19-16(20)13-4-2-3-5-14(13)17(19)21/h2-9,15H,10H2,1H3.
What are the key properties of 2-[2-fluoro-2-(4-methoxyphenyl)sulfanylethyl]isoindole-1,3-dione?
2-[2-fluoro-2-(4-methoxyphenyl)sulfanylethyl]isoindole-1,3-dione has a molecular weight of 331.37 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-2-(4-methoxyphenyl)sulfanylethyl]isoindole-1,3-dione is sourced from PubChem (CID 11381960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).