3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-benzothiophene 1,1-dioxide

C14H12N2O2S2 — CID 705143

IUPAC3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-benzothiophene 1,1-dioxide
SMILESCc1cc(C)nc(SC2=CS(=O)(=O)c3ccccc32)n1
InChIInChI=1S/C14H12N2O2S2/c1-9-7-10(2)16-14(15-9)19-12-8-20(17,18)13-6-4-3-5-11(12)13/h3-8H,1-2H3
InChIKeyGHDWATLKCSGCJB-UHFFFAOYSA-N
MW304.40 g/mol
LogP2.97
Rot. Bonds2

About 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-benzothiophene 1,1-dioxide

3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-benzothiophene 1,1-dioxide (PubChem CID 705143) has the molecular formula C14H12N2O2S2 and a molecular weight of 304.40 g/mol. Its IUPAC name is 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-benzothiophene 1,1-dioxide
PubChem CID705143
Molecular FormulaC14H12N2O2S2
Molecular Weight304.40 g/mol
Exact Mass304.03
IUPAC Name3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-benzothiophene 1,1-dioxide
SMILESCc1cc(C)nc(SC2=CS(=O)(=O)c3ccccc32)n1
InChIInChI=1S/C14H12N2O2S2/c1-9-7-10(2)16-14(15-9)19-12-8-20(17,18)13-6-4-3-5-11(12)13/h3-8H,1-2H3
InChIKeyGHDWATLKCSGCJB-UHFFFAOYSA-N
XLogP2.97
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-benzothiophene 1,1-dioxide?
The IUPAC name of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-benzothiophene 1,1-dioxide (CID 705143) is 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-benzothiophene 1,1-dioxide is Cc1cc(C)nc(SC2=CS(=O)(=O)c3ccccc32)n1.
What is the InChIKey of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-benzothiophene 1,1-dioxide?
The InChIKey is GHDWATLKCSGCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S2/c1-9-7-10(2)16-14(15-9)19-12-8-20(17,18)13-6-4-3-5-11(12)13/h3-8H,1-2H3.
What are the key properties of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-benzothiophene 1,1-dioxide?
3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-benzothiophene 1,1-dioxide has a molecular weight of 304.40 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 705143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).