1-[(3aR,8bR)-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl]-2-fluoroprop-2-en-1-one

C13H12FNO3S — CID 166430129

IUPAC1-[(3aR,8bR)-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1C[C@H]2c3ccccc3S(=O)(=O)[C@H]2C1
InChIInChI=1S/C13H12FNO3S/c1-8(14)13(16)15-6-10-9-4-2-3-5-11(9)19(17,18)12(10)7-15/h2-5,10,12H,1,6-7H2/t10-,12-/m0/s1
InChIKeyJJMVARQRAQAFBT-JQWIXIFHSA-N
MW281.31 g/mol
LogP1.25
Rot. Bonds1

About 1-[(3aR,8bR)-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl]-2-fluoroprop-2-en-1-one

1-[(3aR,8bR)-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl]-2-fluoroprop-2-en-1-one (PubChem CID 166430129) has the molecular formula C13H12FNO3S and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-[(3aR,8bR)-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

Compound Name1-[(3aR,8bR)-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl]-2-fluoroprop-2-en-1-one
PubChem CID166430129
Molecular FormulaC13H12FNO3S
Molecular Weight281.31 g/mol
Exact Mass281.05
IUPAC Name1-[(3aR,8bR)-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1C[C@H]2c3ccccc3S(=O)(=O)[C@H]2C1
InChIInChI=1S/C13H12FNO3S/c1-8(14)13(16)15-6-10-9-4-2-3-5-11(9)19(17,18)12(10)7-15/h2-5,10,12H,1,6-7H2/t10-,12-/m0/s1
InChIKeyJJMVARQRAQAFBT-JQWIXIFHSA-N
XLogP1.25
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(3aR,8bR)-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl]-2-fluoroprop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,8bR)-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl]-2-fluoroprop-2-en-1-one?
The IUPAC name of 1-[(3aR,8bR)-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl]-2-fluoroprop-2-en-1-one (CID 166430129) is 1-[(3aR,8bR)-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl]-2-fluoroprop-2-en-1-one.
What is the SMILES notation for 1-[(3aR,8bR)-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl]-2-fluoroprop-2-en-1-one?
The canonical SMILES for 1-[(3aR,8bR)-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1C[C@H]2c3ccccc3S(=O)(=O)[C@H]2C1.
What is the InChIKey of 1-[(3aR,8bR)-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl]-2-fluoroprop-2-en-1-one?
The InChIKey is JJMVARQRAQAFBT-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H12FNO3S/c1-8(14)13(16)15-6-10-9-4-2-3-5-11(9)19(17,18)12(10)7-15/h2-5,10,12H,1,6-7H2/t10-,12-/m0/s1.
What are the key properties of 1-[(3aR,8bR)-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl]-2-fluoroprop-2-en-1-one?
1-[(3aR,8bR)-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 281.31 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,8bR)-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 166430129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).