3-[6-[methyl(methylidene)-λ4-sulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C15H16N2O3S — CID 177161115

IUPAC3-[6-[methyl(methylidene)-λ4-sulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC=S(C)c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C15H16N2O3S/c1-21(2)10-3-4-11-9(7-10)8-17(15(11)20)12-5-6-13(18)16-14(12)19/h3-4,7,12H,1,5-6,8H2,2H3,(H,16,18,19)
InChIKeySBTBNYHOEJUIEZ-UHFFFAOYSA-N
MW304.37 g/mol
LogP1.14
Rot. Bonds2

About 3-[6-[methyl(methylidene)-λ4-sulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[methyl(methylidene)-λ4-sulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 177161115) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 3-[6-[methyl(methylidene)-λ4-sulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[methyl(methylidene)-λ4-sulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID177161115
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name3-[6-[methyl(methylidene)-λ4-sulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC=S(C)c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C15H16N2O3S/c1-21(2)10-3-4-11-9(7-10)8-17(15(11)20)12-5-6-13(18)16-14(12)19/h3-4,7,12H,1,5-6,8H2,2H3,(H,16,18,19)
InChIKeySBTBNYHOEJUIEZ-UHFFFAOYSA-N
XLogP1.14
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(6-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 71517902
methylazanium;3-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 155746155
3-(3-oxo-6-pyrrolidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 166947626
3-(6-(114C)methylidyneazaniumyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 156628917
3-(6-isocyano-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 140797643
3-[6-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167612932
3-[6-(2-methylphenyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167767771
3-[6-(2-methylpropanoyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177251287
3-[6-[amino(dideuterio)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156629005
2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]isoindole-1,3-dione
CID 170628916
3-(6-cyclopentyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;ethane
CID 153391942
3-[6-[[(3aR,6aS)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731318

Frequently Asked Questions

What is the IUPAC name of 3-[6-[methyl(methylidene)-λ4-sulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[methyl(methylidene)-λ4-sulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 177161115) is 3-[6-[methyl(methylidene)-λ4-sulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[methyl(methylidene)-λ4-sulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[methyl(methylidene)-λ4-sulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C=S(C)c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[6-[methyl(methylidene)-λ4-sulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is SBTBNYHOEJUIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-21(2)10-3-4-11-9(7-10)8-17(15(11)20)12-5-6-13(18)16-14(12)19/h3-4,7,12H,1,5-6,8H2,2H3,(H,16,18,19).
What are the key properties of 3-[6-[methyl(methylidene)-λ4-sulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[methyl(methylidene)-λ4-sulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 304.37 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[methyl(methylidene)-λ4-sulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 177161115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).