[1,3-bis(sulfanylidene)isoindol-2-yl] acetate

C10H7NO2S2 — CID 129117659

IUPAC[1,3-bis(sulfanylidene)isoindol-2-yl] acetate
SMILESCC(=O)ON1C(=S)c2ccccc2C1=S
InChIInChI=1S/C10H7NO2S2/c1-6(12)13-11-9(14)7-4-2-3-5-8(7)10(11)15/h2-5H,1H3
InChIKeyGTZSFEVOSRCCBE-UHFFFAOYSA-N
MW237.31 g/mol
LogP1.83
Rot. Bonds1

About [1,3-bis(sulfanylidene)isoindol-2-yl] acetate

[1,3-bis(sulfanylidene)isoindol-2-yl] acetate (PubChem CID 129117659) has the molecular formula C10H7NO2S2 and a molecular weight of 237.31 g/mol. Its IUPAC name is [1,3-bis(sulfanylidene)isoindol-2-yl] acetate.

Molecular Properties

Compound Name[1,3-bis(sulfanylidene)isoindol-2-yl] acetate
PubChem CID129117659
Molecular FormulaC10H7NO2S2
Molecular Weight237.31 g/mol
Exact Mass236.99
IUPAC Name[1,3-bis(sulfanylidene)isoindol-2-yl] acetate
SMILESCC(=O)ON1C(=S)c2ccccc2C1=S
InChIInChI=1S/C10H7NO2S2/c1-6(12)13-11-9(14)7-4-2-3-5-8(7)10(11)15/h2-5H,1H3
InChIKeyGTZSFEVOSRCCBE-UHFFFAOYSA-N
XLogP1.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.31
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

biphenylene;propan-2-one
CID 174440223
[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl] acetate
CID 175038836
bis(1,3-dioxoisoindol-2-yl) oxalate
CID 13423760
bis(1,3-dioxoisoindol-2-yl) carbonate
CID 12876455
(2-chloro-1,3-dioxoinden-2-yl) acetate
CID 12675777
phenylsulfinamoyl acetate
CID 70492753
(5-bromo-1,3-dioxoisoindol-2-yl) acetate
CID 177183657
4-[1,3-bis(sulfanylidene)isoindol-2-yl]benzoic acid
CID 154963130
2-butanoyl-3-sulfanylideneisoindol-1-one
CID 101144835
9H-fluorene;methyl acetate
CID 143080534
lithium;hydride;phenyl acetate
CID 173276859
2-(3-bromo-2,4-dioxopentan-3-yl)oxyisoindole-1,3-dione
CID 72793355

Frequently Asked Questions

What is the IUPAC name of [1,3-bis(sulfanylidene)isoindol-2-yl] acetate?
The IUPAC name of [1,3-bis(sulfanylidene)isoindol-2-yl] acetate (CID 129117659) is [1,3-bis(sulfanylidene)isoindol-2-yl] acetate.
What is the SMILES notation for [1,3-bis(sulfanylidene)isoindol-2-yl] acetate?
The canonical SMILES for [1,3-bis(sulfanylidene)isoindol-2-yl] acetate is CC(=O)ON1C(=S)c2ccccc2C1=S.
What is the InChIKey of [1,3-bis(sulfanylidene)isoindol-2-yl] acetate?
The InChIKey is GTZSFEVOSRCCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO2S2/c1-6(12)13-11-9(14)7-4-2-3-5-8(7)10(11)15/h2-5H,1H3.
What are the key properties of [1,3-bis(sulfanylidene)isoindol-2-yl] acetate?
[1,3-bis(sulfanylidene)isoindol-2-yl] acetate has a molecular weight of 237.31 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis(sulfanylidene)isoindol-2-yl] acetate is sourced from PubChem (CID 129117659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).