7-methyl-2-(3-methylphenyl)-1,2,5-thiadiazepane 1,1-dioxide

C12H18N2O2S — CID 115100931

IUPAC7-methyl-2-(3-methylphenyl)-1,2,5-thiadiazepane 1,1-dioxide
SMILESCc1cccc(N2CCNCC(C)S2(=O)=O)c1
InChIInChI=1S/C12H18N2O2S/c1-10-4-3-5-12(8-10)14-7-6-13-9-11(2)17(14,15)16/h3-5,8,11,13H,6-7,9H2,1-2H3
InChIKeyZVURGLZSHLGFMK-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.12
Rot. Bonds1

About 7-methyl-2-(3-methylphenyl)-1,2,5-thiadiazepane 1,1-dioxide

7-methyl-2-(3-methylphenyl)-1,2,5-thiadiazepane 1,1-dioxide (PubChem CID 115100931) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 7-methyl-2-(3-methylphenyl)-1,2,5-thiadiazepane 1,1-dioxide.

Molecular Properties

Compound Name7-methyl-2-(3-methylphenyl)-1,2,5-thiadiazepane 1,1-dioxide
PubChem CID115100931
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name7-methyl-2-(3-methylphenyl)-1,2,5-thiadiazepane 1,1-dioxide
SMILESCc1cccc(N2CCNCC(C)S2(=O)=O)c1
InChIInChI=1S/C12H18N2O2S/c1-10-4-3-5-12(8-10)14-7-6-13-9-11(2)17(14,15)16/h3-5,8,11,13H,6-7,9H2,1-2H3
InChIKeyZVURGLZSHLGFMK-UHFFFAOYSA-N
XLogP1.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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ethane;2-(3-methylphenyl)-1,2-thiazolidine 1,1-dioxide
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(2S)-2-methyl-1-(3-methylphenyl)sulfonylpiperazine
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4-(3-methylphenyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide
CID 117005447
3-[4-(3-methylphenyl)piperazin-1-yl]azepane
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3-methyl-1-(3-methylphenyl)piperidin-2-one
CID 21249686
1-(3-methylphenyl)-4-pyrrolidin-3-ylpyrazole
CID 105484974
(3-methylphenyl)-(1-methylpiperazin-2-yl)methanamine
CID 116941309
[2-methyl-5-(3-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-yl]methanamine
CID 82023955
(3-methylphenyl)-(1-methylpiperazin-2-yl)methanone
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2,5-dimethyl-1-(3-methylphenyl)pyrrolidine
CID 90931230
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CID 154903636

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-(3-methylphenyl)-1,2,5-thiadiazepane 1,1-dioxide?
The IUPAC name of 7-methyl-2-(3-methylphenyl)-1,2,5-thiadiazepane 1,1-dioxide (CID 115100931) is 7-methyl-2-(3-methylphenyl)-1,2,5-thiadiazepane 1,1-dioxide.
What is the SMILES notation for 7-methyl-2-(3-methylphenyl)-1,2,5-thiadiazepane 1,1-dioxide?
The canonical SMILES for 7-methyl-2-(3-methylphenyl)-1,2,5-thiadiazepane 1,1-dioxide is Cc1cccc(N2CCNCC(C)S2(=O)=O)c1.
What is the InChIKey of 7-methyl-2-(3-methylphenyl)-1,2,5-thiadiazepane 1,1-dioxide?
The InChIKey is ZVURGLZSHLGFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-10-4-3-5-12(8-10)14-7-6-13-9-11(2)17(14,15)16/h3-5,8,11,13H,6-7,9H2,1-2H3.
What are the key properties of 7-methyl-2-(3-methylphenyl)-1,2,5-thiadiazepane 1,1-dioxide?
7-methyl-2-(3-methylphenyl)-1,2,5-thiadiazepane 1,1-dioxide has a molecular weight of 254.35 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-(3-methylphenyl)-1,2,5-thiadiazepane 1,1-dioxide is sourced from PubChem (CID 115100931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).