2-(2,3-dimethylphenyl)-1,2,6-thiadiazocane 1,1-dioxide

C13H20N2O2S — CID 117015173

IUPAC2-(2,3-dimethylphenyl)-1,2,6-thiadiazocane 1,1-dioxide
SMILESCc1cccc(N2CCCNCCS2(=O)=O)c1C
InChIInChI=1S/C13H20N2O2S/c1-11-5-3-6-13(12(11)2)15-9-4-7-14-8-10-18(15,16)17/h3,5-6,14H,4,7-10H2,1-2H3
InChIKeyPCHGNJMNFMQVQG-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.43
Rot. Bonds1

About 2-(2,3-dimethylphenyl)-1,2,6-thiadiazocane 1,1-dioxide

2-(2,3-dimethylphenyl)-1,2,6-thiadiazocane 1,1-dioxide (PubChem CID 117015173) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-(2,3-dimethylphenyl)-1,2,6-thiadiazocane 1,1-dioxide.

Molecular Properties

Compound Name2-(2,3-dimethylphenyl)-1,2,6-thiadiazocane 1,1-dioxide
PubChem CID117015173
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name2-(2,3-dimethylphenyl)-1,2,6-thiadiazocane 1,1-dioxide
SMILESCc1cccc(N2CCCNCCS2(=O)=O)c1C
InChIInChI=1S/C13H20N2O2S/c1-11-5-3-6-13(12(11)2)15-9-4-7-14-8-10-18(15,16)17/h3,5-6,14H,4,7-10H2,1-2H3
InChIKeyPCHGNJMNFMQVQG-UHFFFAOYSA-N
XLogP1.43
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,3-dimethylphenyl)-1,4-diazocan-5-one
CID 117015352
2-(1,2,3,4-tetrahydroquinolin-5-yl)-1,2-thiazolidine 1,1-dioxide
CID 24705308
ethane;2-(3-methylphenyl)-1,2-thiazolidine 1,1-dioxide
CID 166090798
1-(2,3-dimethylphenyl)-4-(piperidin-3-ylmethyl)piperazine
CID 43245867
2-(1,4-diazepan-1-yl)-N-(2,6-dimethylphenyl)acetamide
CID 43162514
4-(2,3-dimethylphenyl)-3,3-dimethyl-1,4-diazepan-5-one
CID 117023483
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylaniline
CID 16642516
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]ethanol
CID 104549320
1-(2-methylphenyl)-1,4-diazepan-2-one
CID 82282881
1-(2,3-dimethylphenyl)pyrrolidin-2-one
CID 69199779
2-(2-fluorophenyl)thiazinane 1,1-dioxide
CID 82081518
4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]thiane 1,1-dioxide
CID 155975423

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenyl)-1,2,6-thiadiazocane 1,1-dioxide?
The IUPAC name of 2-(2,3-dimethylphenyl)-1,2,6-thiadiazocane 1,1-dioxide (CID 117015173) is 2-(2,3-dimethylphenyl)-1,2,6-thiadiazocane 1,1-dioxide.
What is the SMILES notation for 2-(2,3-dimethylphenyl)-1,2,6-thiadiazocane 1,1-dioxide?
The canonical SMILES for 2-(2,3-dimethylphenyl)-1,2,6-thiadiazocane 1,1-dioxide is Cc1cccc(N2CCCNCCS2(=O)=O)c1C.
What is the InChIKey of 2-(2,3-dimethylphenyl)-1,2,6-thiadiazocane 1,1-dioxide?
The InChIKey is PCHGNJMNFMQVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-11-5-3-6-13(12(11)2)15-9-4-7-14-8-10-18(15,16)17/h3,5-6,14H,4,7-10H2,1-2H3.
What are the key properties of 2-(2,3-dimethylphenyl)-1,2,6-thiadiazocane 1,1-dioxide?
2-(2,3-dimethylphenyl)-1,2,6-thiadiazocane 1,1-dioxide has a molecular weight of 268.38 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenyl)-1,2,6-thiadiazocane 1,1-dioxide is sourced from PubChem (CID 117015173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).