(3aS,7aS)-5,6,7,7a-tetrahydro-3aH-1-benzothiophene-3,4-dione

C8H10O2S — CID 131859624

IUPAC(3aS,7aS)-5,6,7,7a-tetrahydro-3aH-1-benzothiophene-3,4-dione
SMILESO=C1CCC[C@@H]2SCC(=O)[C@H]12
InChIInChI=1S/C8H10O2S/c9-5-2-1-3-7-8(5)6(10)4-11-7/h7-8H,1-4H2/t7-,8-/m0/s1
InChIKeyGQLYSHKYJSXTNB-YUMQZZPRSA-N
MW170.23 g/mol
LogP1.04
Rot. Bonds

About (3aS,7aS)-5,6,7,7a-tetrahydro-3aH-1-benzothiophene-3,4-dione

(3aS,7aS)-5,6,7,7a-tetrahydro-3aH-1-benzothiophene-3,4-dione (PubChem CID 131859624) has the molecular formula C8H10O2S and a molecular weight of 170.23 g/mol. Its IUPAC name is (3aS,7aS)-5,6,7,7a-tetrahydro-3aH-1-benzothiophene-3,4-dione.

Molecular Properties

Compound Name(3aS,7aS)-5,6,7,7a-tetrahydro-3aH-1-benzothiophene-3,4-dione
PubChem CID131859624
Molecular FormulaC8H10O2S
Molecular Weight170.23 g/mol
Exact Mass170.04
IUPAC Name(3aS,7aS)-5,6,7,7a-tetrahydro-3aH-1-benzothiophene-3,4-dione
SMILESO=C1CCC[C@@H]2SCC(=O)[C@H]12
InChIInChI=1S/C8H10O2S/c9-5-2-1-3-7-8(5)6(10)4-11-7/h7-8H,1-4H2/t7-,8-/m0/s1
InChIKeyGQLYSHKYJSXTNB-YUMQZZPRSA-N
XLogP1.04
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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cis-(2S,3S)-2,3-dibromocyclohexan-1-one
CID 11780109
2,3,4a,5,6,7,8,8a-octahydrothiochromen-4-one
CID 6424605
1,2,3,3a,5,6,7,7a-octahydrobenzimidazol-4-one
CID 67562066
(4aS,4bS,8aR,8bR)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione
CID 100937087
(4aR,4bR,8aS,8bS)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione
CID 98159453
1,3,8-trioxo-4,4a,5,6,7,8a-hexahydronaphthalene-2-carboxylic acid
CID 152746056
5,6,7,8a-tetrahydro-3aH-cyclohepta[c]pyrrole-1,3,4,8-tetrone
CID 18377854
(4aR,4bR,8aR,10aR)-2,3,4,4a,4b,5,6,7,8a,9,10,10a-dodecahydrophenanthrene-1,8-dione
CID 102156481
2-cyclopropylcyclopentane-1,3-dione
CID 123552566
(4aS,9aR)-2,3,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,6-dione
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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-5,6,7,7a-tetrahydro-3aH-1-benzothiophene-3,4-dione?
The IUPAC name of (3aS,7aS)-5,6,7,7a-tetrahydro-3aH-1-benzothiophene-3,4-dione (CID 131859624) is (3aS,7aS)-5,6,7,7a-tetrahydro-3aH-1-benzothiophene-3,4-dione.
What is the SMILES notation for (3aS,7aS)-5,6,7,7a-tetrahydro-3aH-1-benzothiophene-3,4-dione?
The canonical SMILES for (3aS,7aS)-5,6,7,7a-tetrahydro-3aH-1-benzothiophene-3,4-dione is O=C1CCC[C@@H]2SCC(=O)[C@H]12.
What is the InChIKey of (3aS,7aS)-5,6,7,7a-tetrahydro-3aH-1-benzothiophene-3,4-dione?
The InChIKey is GQLYSHKYJSXTNB-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H10O2S/c9-5-2-1-3-7-8(5)6(10)4-11-7/h7-8H,1-4H2/t7-,8-/m0/s1.
What are the key properties of (3aS,7aS)-5,6,7,7a-tetrahydro-3aH-1-benzothiophene-3,4-dione?
(3aS,7aS)-5,6,7,7a-tetrahydro-3aH-1-benzothiophene-3,4-dione has a molecular weight of 170.23 g/mol, XLogP of 1.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-5,6,7,7a-tetrahydro-3aH-1-benzothiophene-3,4-dione is sourced from PubChem (CID 131859624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).