7a-(disulfanyl)-3aH-isoindole-1,3-dione

C8H7NO2S2 — CID 163216242

IUPAC7a-(disulfanyl)-3aH-isoindole-1,3-dione
SMILESO=C1NC(=O)C2(SS)C=CC=CC12
InChIInChI=1S/C8H7NO2S2/c10-6-5-3-1-2-4-8(5,13-12)7(11)9-6/h1-5,12H,(H,9,10,11)
InChIKeyBFASLWUNWKPHCT-UHFFFAOYSA-N
MW213.28 g/mol
LogP0.70
Rot. Bonds1

About 7a-(disulfanyl)-3aH-isoindole-1,3-dione

7a-(disulfanyl)-3aH-isoindole-1,3-dione (PubChem CID 163216242) has the molecular formula C8H7NO2S2 and a molecular weight of 213.28 g/mol. Its IUPAC name is 7a-(disulfanyl)-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name7a-(disulfanyl)-3aH-isoindole-1,3-dione
PubChem CID163216242
Molecular FormulaC8H7NO2S2
Molecular Weight213.28 g/mol
Exact Mass212.99
IUPAC Name7a-(disulfanyl)-3aH-isoindole-1,3-dione
SMILESO=C1NC(=O)C2(SS)C=CC=CC12
InChIInChI=1S/C8H7NO2S2/c10-6-5-3-1-2-4-8(5,13-12)7(11)9-6/h1-5,12H,(H,9,10,11)
InChIKeyBFASLWUNWKPHCT-UHFFFAOYSA-N
XLogP0.70
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7a-(4-hydroxyphenyl)-3aH-isoindole-1,3-dione
CID 151211145
7a-[2-(tert-butylamino)ethyl]-3aH-isoindole-1,3-dione
CID 23135960
tert-butyl (1,3-dioxo-7aH-isoindol-3a-yl) carbonate
CID 22987777
7a-(7-chloro-1,8-naphthyridin-2-yl)-3aH-isoindole-1,3-dione
CID 23343633
7a-(5-chloro-1,8-naphthyridin-2-yl)-3aH-isoindole-1,3-dione
CID 21422103
7a-(7-methoxy-1,8-naphthyridin-2-yl)-3aH-isoindole-1,3-dione
CID 21422110
7a-(2-methyl-4-phenylmethoxybutyl)-3aH-isoindole-1,3-dione
CID 156758161
7a-iodo-3aH-2-benzofuran-1,3-dione
CID 87870743
7a-deuterio-3aH-isoindole-1,3-dione
CID 175749281
2,7a-dichloro-3aH-isoindole-1,3-dione
CID 139713345
2-(6-ethenyl-6-hydroxycyclohexa-2,4-dien-1-yl)acetic acid
CID 70574562
7a-[8-[3-(4-fluorophenoxy)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-3aH-isoindole-1,3-dione;hydrochloride
CID 23298163

Frequently Asked Questions

What is the IUPAC name of 7a-(disulfanyl)-3aH-isoindole-1,3-dione?
The IUPAC name of 7a-(disulfanyl)-3aH-isoindole-1,3-dione (CID 163216242) is 7a-(disulfanyl)-3aH-isoindole-1,3-dione.
What is the SMILES notation for 7a-(disulfanyl)-3aH-isoindole-1,3-dione?
The canonical SMILES for 7a-(disulfanyl)-3aH-isoindole-1,3-dione is O=C1NC(=O)C2(SS)C=CC=CC12.
What is the InChIKey of 7a-(disulfanyl)-3aH-isoindole-1,3-dione?
The InChIKey is BFASLWUNWKPHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2S2/c10-6-5-3-1-2-4-8(5,13-12)7(11)9-6/h1-5,12H,(H,9,10,11).
What are the key properties of 7a-(disulfanyl)-3aH-isoindole-1,3-dione?
7a-(disulfanyl)-3aH-isoindole-1,3-dione has a molecular weight of 213.28 g/mol, XLogP of 0.70, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-(disulfanyl)-3aH-isoindole-1,3-dione is sourced from PubChem (CID 163216242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).