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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Related Compounds

4,6-Dimethyl-2-(phenylthio)pyrimidine
CID 723503
4-Methyl-6-(Toluene-4-Sulfonyl)-Pyrimidin-2-Ylamine
CID 2766290
2-[(4-Fluorobenzyl)sulfanyl]-4,6-dimethylpyrimidine
CID 823852
N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]benzenesulfonamide
CID 4334677
2-(Benzylsulfanyl)-4-methyl-6,7-dihydro-5H-cyclopenta(d)pyrimidine
CID 967742
4-(4-(Methylsulfonyl)phenyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 23497471
4-(3-(Methylsulfonyl)phenyl)-6-propylpyrimidine-2-carbonitrile
CID 46881450
2-(2-Phenylethylsulfonyl)-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
CID 134201967
acs.jmedchem.1c00409_ST.263
CID 145963515
2-{[2-(Benzylsulfonyl)ethyl]sulfanyl}-4,6-dimethylpyrimidine
CID 675677
4-methyl-2-[(4-methylphenyl)sulfonyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 1481078
4-Benzylsulfanyl-2-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine
CID 44456890

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).