2-butanoyl-3-sulfanylideneisoindol-1-one

C12H11NO2S — CID 101144835

IUPAC2-butanoyl-3-sulfanylideneisoindol-1-one
SMILESCCCC(=O)N1C(=O)c2ccccc2C1=S
InChIInChI=1S/C12H11NO2S/c1-2-5-10(14)13-11(15)8-6-3-4-7-9(8)12(13)16/h3-4,6-7H,2,5H2,1H3
InChIKeyCFFPLLAUZLKADA-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.14
Rot. Bonds2

About 2-butanoyl-3-sulfanylideneisoindol-1-one

2-butanoyl-3-sulfanylideneisoindol-1-one (PubChem CID 101144835) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is 2-butanoyl-3-sulfanylideneisoindol-1-one.

Molecular Properties

Compound Name2-butanoyl-3-sulfanylideneisoindol-1-one
PubChem CID101144835
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name2-butanoyl-3-sulfanylideneisoindol-1-one
SMILESCCCC(=O)N1C(=O)c2ccccc2C1=S
InChIInChI=1S/C12H11NO2S/c1-2-5-10(14)13-11(15)8-6-3-4-7-9(8)12(13)16/h3-4,6-7H,2,5H2,1H3
InChIKeyCFFPLLAUZLKADA-UHFFFAOYSA-N
XLogP2.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(1,3-dioxoisoindol-2-yl)-3-oxopropyl]isoindole-1,3-dione
CID 23374871
2-butanoyl-6-methoxybenzo[de]isoquinoline-1,3-dione
CID 175451304
2-butanoyl-1,1-dioxo-1,2-benzothiazol-3-one
CID 66664926
2-hydroxyisoindole-1,3-dione;propane
CID 143899638
CID 58635188
CID 58635188
N-butyl-1,3-dioxoisoindole-2-carboxamide
CID 154333492
1-butanoyl-3-[[2-[(E)-(1-butanoyl-2-oxoindol-3-ylidene)methyl]furan-3-yl]methylidene]indol-2-one
CID 66986486
2-[(E)-hex-3-en-3-yl]isoindole-1,3-dione
CID 100993985
2-hydroxyisoindole-1,3-dione
CID 66775726
[4-(1,3-dioxoisoindol-2-yl)phenyl] butanoate
CID 19184411
ethyl (Z)-2-(1,3-dioxoisoindol-2-yl)but-2-enoate
CID 102164376
N-(1,3-dioxoisoindol-2-yl)octanamide
CID 11173742

Frequently Asked Questions

What is the IUPAC name of 2-butanoyl-3-sulfanylideneisoindol-1-one?
The IUPAC name of 2-butanoyl-3-sulfanylideneisoindol-1-one (CID 101144835) is 2-butanoyl-3-sulfanylideneisoindol-1-one.
What is the SMILES notation for 2-butanoyl-3-sulfanylideneisoindol-1-one?
The canonical SMILES for 2-butanoyl-3-sulfanylideneisoindol-1-one is CCCC(=O)N1C(=O)c2ccccc2C1=S.
What is the InChIKey of 2-butanoyl-3-sulfanylideneisoindol-1-one?
The InChIKey is CFFPLLAUZLKADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-2-5-10(14)13-11(15)8-6-3-4-7-9(8)12(13)16/h3-4,6-7H,2,5H2,1H3.
What are the key properties of 2-butanoyl-3-sulfanylideneisoindol-1-one?
2-butanoyl-3-sulfanylideneisoindol-1-one has a molecular weight of 233.29 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butanoyl-3-sulfanylideneisoindol-1-one is sourced from PubChem (CID 101144835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).