1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-ol

C12H14O3S2 — CID 117172645

IUPAC1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-ol
SMILESCC(C)SCC1=Cc2c(O)cccc2S1(=O)=O
InChIInChI=1S/C12H14O3S2/c1-8(2)16-7-9-6-10-11(13)4-3-5-12(10)17(9,14)15/h3-6,8,13H,7H2,1-2H3
InChIKeyUZFMAVPGFPWNIG-UHFFFAOYSA-N
MW270.38 g/mol
LogP2.66
Rot. Bonds3

About 1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-ol

1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-ol (PubChem CID 117172645) has the molecular formula C12H14O3S2 and a molecular weight of 270.38 g/mol. Its IUPAC name is 1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-ol.

Molecular Properties

Compound Name1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-ol
PubChem CID117172645
Molecular FormulaC12H14O3S2
Molecular Weight270.38 g/mol
Exact Mass270.04
IUPAC Name1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-ol
SMILESCC(C)SCC1=Cc2c(O)cccc2S1(=O)=O
InChIInChI=1S/C12H14O3S2/c1-8(2)16-7-9-6-10-11(13)4-3-5-12(10)17(9,14)15/h3-6,8,13H,7H2,1-2H3
InChIKeyUZFMAVPGFPWNIG-UHFFFAOYSA-N
XLogP2.66
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-ol?
The IUPAC name of 1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-ol (CID 117172645) is 1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-ol.
What is the SMILES notation for 1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-ol?
The canonical SMILES for 1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-ol is CC(C)SCC1=Cc2c(O)cccc2S1(=O)=O.
What is the InChIKey of 1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-ol?
The InChIKey is UZFMAVPGFPWNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S2/c1-8(2)16-7-9-6-10-11(13)4-3-5-12(10)17(9,14)15/h3-6,8,13H,7H2,1-2H3.
What are the key properties of 1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-ol?
1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-ol has a molecular weight of 270.38 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-ol is sourced from PubChem (CID 117172645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).