3-(methylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-ol

C10H10O3S2 — CID 117174545

IUPAC3-(methylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-ol
SMILESCSCC1=CS(=O)(=O)c2ccc(O)cc21
InChIInChI=1S/C10H10O3S2/c1-14-5-7-6-15(12,13)10-3-2-8(11)4-9(7)10/h2-4,6,11H,5H2,1H3
InChIKeyWDPJSWMBMRSAOF-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.88
Rot. Bonds2

About 3-(methylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-ol

3-(methylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-ol (PubChem CID 117174545) has the molecular formula C10H10O3S2 and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-(methylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-ol.

Molecular Properties

Compound Name3-(methylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-ol
PubChem CID117174545
Molecular FormulaC10H10O3S2
Molecular Weight242.32 g/mol
Exact Mass242.01
IUPAC Name3-(methylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-ol
SMILESCSCC1=CS(=O)(=O)c2ccc(O)cc21
InChIInChI=1S/C10H10O3S2/c1-14-5-7-6-15(12,13)10-3-2-8(11)4-9(7)10/h2-4,6,11H,5H2,1H3
InChIKeyWDPJSWMBMRSAOF-UHFFFAOYSA-N
XLogP1.88
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-ol?
The IUPAC name of 3-(methylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-ol (CID 117174545) is 3-(methylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-ol.
What is the SMILES notation for 3-(methylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-ol?
The canonical SMILES for 3-(methylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-ol is CSCC1=CS(=O)(=O)c2ccc(O)cc21.
What is the InChIKey of 3-(methylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-ol?
The InChIKey is WDPJSWMBMRSAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3S2/c1-14-5-7-6-15(12,13)10-3-2-8(11)4-9(7)10/h2-4,6,11H,5H2,1H3.
What are the key properties of 3-(methylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-ol?
3-(methylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-ol has a molecular weight of 242.32 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-ol is sourced from PubChem (CID 117174545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).