4-sulfanyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione

C8H8O3S — CID 154161272

IUPAC4-sulfanyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)C2C(S)CC=CC12
InChIInChI=1S/C8H8O3S/c9-7-4-2-1-3-5(12)6(4)8(10)11-7/h1-2,4-6,12H,3H2
InChIKeyLOLVLGHQHCLFCM-UHFFFAOYSA-N
MW184.22 g/mol
LogP0.56
Rot. Bonds

About 4-sulfanyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione

4-sulfanyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 154161272) has the molecular formula C8H8O3S and a molecular weight of 184.22 g/mol. Its IUPAC name is 4-sulfanyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4-sulfanyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
PubChem CID154161272
Molecular FormulaC8H8O3S
Molecular Weight184.22 g/mol
Exact Mass184.02
IUPAC Name4-sulfanyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)C2C(S)CC=CC12
InChIInChI=1S/C8H8O3S/c9-7-4-2-1-3-5(12)6(4)8(10)11-7/h1-2,4-6,12H,3H2
InChIKeyLOLVLGHQHCLFCM-UHFFFAOYSA-N
XLogP0.56
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3aR,4R,7aS)-4-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
CID 98047488
4-iodo-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
CID 150351814
(3aR,6aS)-6,6a-dihydro-3aH-cyclopenta[c]furan-1,3-dione
CID 102109216
4-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
CID 160717620
(9Z)-4-oxatricyclo[5.4.2.02,6]trideca-9,12-diene-3,5-dione
CID 87612264
(3aS,4S,7aR)-4-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 11321163
(1R,2S,6S)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 135037907
4-ethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 54179901
[(3aR,4R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl] acetate
CID 124920226
calcium;3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;carbonate
CID 175319564
3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;oxepane-2,7-dione
CID 174857706
(1R,2R,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione
CID 98554356

Frequently Asked Questions

What is the IUPAC name of 4-sulfanyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of 4-sulfanyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione (CID 154161272) is 4-sulfanyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for 4-sulfanyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for 4-sulfanyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione is O=C1OC(=O)C2C(S)CC=CC12.
What is the InChIKey of 4-sulfanyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is LOLVLGHQHCLFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3S/c9-7-4-2-1-3-5(12)6(4)8(10)11-7/h1-2,4-6,12H,3H2.
What are the key properties of 4-sulfanyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione?
4-sulfanyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione has a molecular weight of 184.22 g/mol, XLogP of 0.56, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 154161272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).