1,1-dioxo-2,3-dihydro-1-benzothiophene-5-thiol

C8H8O2S2 — CID 130413962

IUPAC1,1-dioxo-2,3-dihydro-1-benzothiophene-5-thiol
SMILESO=S1(=O)CCc2cc(S)ccc21
InChIInChI=1S/C8H8O2S2/c9-12(10)4-3-6-5-7(11)1-2-8(6)12/h1-2,5,11H,3-4H2
InChIKeyDTVMXNQMUQTOSP-UHFFFAOYSA-N
MW200.28 g/mol
LogP1.31
Rot. Bonds

About 1,1-dioxo-2,3-dihydro-1-benzothiophene-5-thiol

1,1-dioxo-2,3-dihydro-1-benzothiophene-5-thiol (PubChem CID 130413962) has the molecular formula C8H8O2S2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 1,1-dioxo-2,3-dihydro-1-benzothiophene-5-thiol.

Molecular Properties

Compound Name1,1-dioxo-2,3-dihydro-1-benzothiophene-5-thiol
PubChem CID130413962
Molecular FormulaC8H8O2S2
Molecular Weight200.28 g/mol
Exact Mass200.00
IUPAC Name1,1-dioxo-2,3-dihydro-1-benzothiophene-5-thiol
SMILESO=S1(=O)CCc2cc(S)ccc21
InChIInChI=1S/C8H8O2S2/c9-12(10)4-3-6-5-7(11)1-2-8(6)12/h1-2,5,11H,3-4H2
InChIKeyDTVMXNQMUQTOSP-UHFFFAOYSA-N
XLogP1.31
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2,3-dihydro-1-benzothiophene-5-thiol?
The IUPAC name of 1,1-dioxo-2,3-dihydro-1-benzothiophene-5-thiol (CID 130413962) is 1,1-dioxo-2,3-dihydro-1-benzothiophene-5-thiol.
What is the SMILES notation for 1,1-dioxo-2,3-dihydro-1-benzothiophene-5-thiol?
The canonical SMILES for 1,1-dioxo-2,3-dihydro-1-benzothiophene-5-thiol is O=S1(=O)CCc2cc(S)ccc21.
What is the InChIKey of 1,1-dioxo-2,3-dihydro-1-benzothiophene-5-thiol?
The InChIKey is DTVMXNQMUQTOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2S2/c9-12(10)4-3-6-5-7(11)1-2-8(6)12/h1-2,5,11H,3-4H2.
What are the key properties of 1,1-dioxo-2,3-dihydro-1-benzothiophene-5-thiol?
1,1-dioxo-2,3-dihydro-1-benzothiophene-5-thiol has a molecular weight of 200.28 g/mol, XLogP of 1.31, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2,3-dihydro-1-benzothiophene-5-thiol is sourced from PubChem (CID 130413962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).