4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)thiolan-3-ol

C12H14O3S2 — CID 83190722

IUPAC4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)thiolan-3-ol
SMILESO=S1(=O)CC(C2CSCC2O)c2ccccc21
InChIInChI=1S/C12H14O3S2/c13-11-6-16-5-9(11)10-7-17(14,15)12-4-2-1-3-8(10)12/h1-4,9-11,13H,5-7H2
InChIKeyZSJIEWLFWUUQIW-UHFFFAOYSA-N
MW270.37 g/mol
LogP1.28
Rot. Bonds1

About 4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)thiolan-3-ol

4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)thiolan-3-ol (PubChem CID 83190722) has the molecular formula C12H14O3S2 and a molecular weight of 270.37 g/mol. Its IUPAC name is 4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)thiolan-3-ol.

Molecular Properties

Compound Name4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)thiolan-3-ol
PubChem CID83190722
Molecular FormulaC12H14O3S2
Molecular Weight270.37 g/mol
Exact Mass270.04
IUPAC Name4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)thiolan-3-ol
SMILESO=S1(=O)CC(C2CSCC2O)c2ccccc21
InChIInChI=1S/C12H14O3S2/c13-11-6-16-5-9(11)10-7-17(14,15)12-4-2-1-3-8(10)12/h1-4,9-11,13H,5-7H2
InChIKeyZSJIEWLFWUUQIW-UHFFFAOYSA-N
XLogP1.28
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)thiolan-3-ol?
The IUPAC name of 4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)thiolan-3-ol (CID 83190722) is 4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)thiolan-3-ol.
What is the SMILES notation for 4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)thiolan-3-ol?
The canonical SMILES for 4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)thiolan-3-ol is O=S1(=O)CC(C2CSCC2O)c2ccccc21.
What is the InChIKey of 4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)thiolan-3-ol?
The InChIKey is ZSJIEWLFWUUQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S2/c13-11-6-16-5-9(11)10-7-17(14,15)12-4-2-1-3-8(10)12/h1-4,9-11,13H,5-7H2.
What are the key properties of 4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)thiolan-3-ol?
4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)thiolan-3-ol has a molecular weight of 270.37 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)thiolan-3-ol is sourced from PubChem (CID 83190722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).