2-(3-tert-butylphenyl)sulfanylisoindole-1,3-dione

C18H17NO2S — CID 142466852

IUPAC2-(3-tert-butylphenyl)sulfanylisoindole-1,3-dione
SMILESCC(C)(C)c1cccc(SN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C18H17NO2S/c1-18(2,3)12-7-6-8-13(11-12)22-19-16(20)14-9-4-5-10-15(14)17(19)21/h4-11H,1-3H3
InChIKeyFHIQNXOMVBDVFA-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.29
Rot. Bonds2

About 2-(3-tert-butylphenyl)sulfanylisoindole-1,3-dione

2-(3-tert-butylphenyl)sulfanylisoindole-1,3-dione (PubChem CID 142466852) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-(3-tert-butylphenyl)sulfanylisoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-tert-butylphenyl)sulfanylisoindole-1,3-dione
PubChem CID142466852
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Name2-(3-tert-butylphenyl)sulfanylisoindole-1,3-dione
SMILESCC(C)(C)c1cccc(SN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C18H17NO2S/c1-18(2,3)12-7-6-8-13(11-12)22-19-16(20)14-9-4-5-10-15(14)17(19)21/h4-11H,1-3H3
InChIKeyFHIQNXOMVBDVFA-UHFFFAOYSA-N
XLogP4.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-tert-butyl-2-methylphenyl)sulfanylisoindole-1,3-dione
CID 142466860
1-(3-tert-butylphenyl)sulfanylpiperidine
CID 143939163
S-(3-tert-butylphenyl)thiohydroxylamine
CID 121369608
1,2-bis(3-tert-butylphenyl)benzene
CID 164767999
2-(2-hydroxyphenyl)sulfanylisoindole-1,3-dione
CID 164576199
alumane;1,3-ditert-butylbenzene
CID 174392215
2-(5-tert-butyl-2-methoxyphenyl)isoindole-1,3-dione
CID 56954690
bis(3-tert-butylphenyl)methanediamine
CID 141292033
2-(3-hydroxynaphthalen-2-yl)sulfanylisoindole-1,3-dione
CID 102022116
2-(2-hydroxypropan-2-yl)isoindole-1,3-dione
CID 10035842
2-[3-[[3-(1,3-dioxoisoindol-2-yl)phenyl]disulfanyl]phenyl]isoindole-1,3-dione
CID 91745874
2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-methylpropanoic acid
CID 58721880

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butylphenyl)sulfanylisoindole-1,3-dione?
The IUPAC name of 2-(3-tert-butylphenyl)sulfanylisoindole-1,3-dione (CID 142466852) is 2-(3-tert-butylphenyl)sulfanylisoindole-1,3-dione.
What is the SMILES notation for 2-(3-tert-butylphenyl)sulfanylisoindole-1,3-dione?
The canonical SMILES for 2-(3-tert-butylphenyl)sulfanylisoindole-1,3-dione is CC(C)(C)c1cccc(SN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-(3-tert-butylphenyl)sulfanylisoindole-1,3-dione?
The InChIKey is FHIQNXOMVBDVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S/c1-18(2,3)12-7-6-8-13(11-12)22-19-16(20)14-9-4-5-10-15(14)17(19)21/h4-11H,1-3H3.
What are the key properties of 2-(3-tert-butylphenyl)sulfanylisoindole-1,3-dione?
2-(3-tert-butylphenyl)sulfanylisoindole-1,3-dione has a molecular weight of 311.41 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butylphenyl)sulfanylisoindole-1,3-dione is sourced from PubChem (CID 142466852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).