1-methyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione

C12H13NO2S2 — CID 110553020

IUPAC1-methyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCC(C)SC1=C(c2cccs2)C(=O)N(C)C1=O
InChIInChI=1S/C12H13NO2S2/c1-7(2)17-10-9(8-5-4-6-16-8)11(14)13(3)12(10)15/h4-7H,1-3H3
InChIKeyHFFXBJIWOKXVMP-UHFFFAOYSA-N
MW267.38 g/mol
LogP2.60
Rot. Bonds3

About 1-methyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione

1-methyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110553020) has the molecular formula C12H13NO2S2 and a molecular weight of 267.38 g/mol. Its IUPAC name is 1-methyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-methyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110553020
Molecular FormulaC12H13NO2S2
Molecular Weight267.38 g/mol
Exact Mass267.04
IUPAC Name1-methyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCC(C)SC1=C(c2cccs2)C(=O)N(C)C1=O
InChIInChI=1S/C12H13NO2S2/c1-7(2)17-10-9(8-5-4-6-16-8)11(14)13(3)12(10)15/h4-7H,1-3H3
InChIKeyHFFXBJIWOKXVMP-UHFFFAOYSA-N
XLogP2.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-methyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione (CID 110553020) is 1-methyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-methyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-methyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione is CC(C)SC1=C(c2cccs2)C(=O)N(C)C1=O.
What is the InChIKey of 1-methyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is HFFXBJIWOKXVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S2/c1-7(2)17-10-9(8-5-4-6-16-8)11(14)13(3)12(10)15/h4-7H,1-3H3.
What are the key properties of 1-methyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione?
1-methyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 267.38 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110553020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).