5-(2-ethylphenyl)-1,2,5-thiadiazepane 1,1-dioxide

C12H18N2O2S — CID 117014346

IUPAC5-(2-ethylphenyl)-1,2,5-thiadiazepane 1,1-dioxide
SMILESCCc1ccccc1N1CCNS(=O)(=O)CC1
InChIInChI=1S/C12H18N2O2S/c1-2-11-5-3-4-6-12(11)14-8-7-13-17(15,16)10-9-14/h3-6,13H,2,7-10H2,1H3
InChIKeyJAEDVNIMYJWZOR-UHFFFAOYSA-N
MW254.35 g/mol
LogP0.99
Rot. Bonds2

About 5-(2-ethylphenyl)-1,2,5-thiadiazepane 1,1-dioxide

5-(2-ethylphenyl)-1,2,5-thiadiazepane 1,1-dioxide (PubChem CID 117014346) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 5-(2-ethylphenyl)-1,2,5-thiadiazepane 1,1-dioxide.

Molecular Properties

Compound Name5-(2-ethylphenyl)-1,2,5-thiadiazepane 1,1-dioxide
PubChem CID117014346
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name5-(2-ethylphenyl)-1,2,5-thiadiazepane 1,1-dioxide
SMILESCCc1ccccc1N1CCNS(=O)(=O)CC1
InChIInChI=1S/C12H18N2O2S/c1-2-11-5-3-4-6-12(11)14-8-7-13-17(15,16)10-9-14/h3-6,13H,2,7-10H2,1H3
InChIKeyJAEDVNIMYJWZOR-UHFFFAOYSA-N
XLogP0.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2,5-dimethylphenyl)-1,2,5-thiadiazepane 1,1-dioxide
CID 117014341
[2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methanamine
CID 43164176
2-(2-ethylphenyl)-1,2,6-thiadiazinane 1,1-dioxide
CID 117003072
1-(2-butylphenyl)piperazine
CID 14479835
[1-(2-ethylphenyl)piperidin-4-yl]methanol
CID 117027933
4-(2-ethylphenyl)piperazine-1-carboxamide
CID 70281213
(2-piperazin-1-ylphenyl)methanamine;hydrochloride
CID 174363608
1-methyl-4-(2-propylphenyl)piperazine
CID 21034052
1-(2-ethylphenyl)-4-(2-pyrazol-1-ylethyl)piperazine
CID 118789531
2-(2-ethylphenyl)-3-methyl-1,2,5-thiadiazepane 1,1-dioxide
CID 117016741
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]propan-1-one
CID 112677314
(1S)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]propan-1-ol
CID 113358948

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethylphenyl)-1,2,5-thiadiazepane 1,1-dioxide?
The IUPAC name of 5-(2-ethylphenyl)-1,2,5-thiadiazepane 1,1-dioxide (CID 117014346) is 5-(2-ethylphenyl)-1,2,5-thiadiazepane 1,1-dioxide.
What is the SMILES notation for 5-(2-ethylphenyl)-1,2,5-thiadiazepane 1,1-dioxide?
The canonical SMILES for 5-(2-ethylphenyl)-1,2,5-thiadiazepane 1,1-dioxide is CCc1ccccc1N1CCNS(=O)(=O)CC1.
What is the InChIKey of 5-(2-ethylphenyl)-1,2,5-thiadiazepane 1,1-dioxide?
The InChIKey is JAEDVNIMYJWZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-2-11-5-3-4-6-12(11)14-8-7-13-17(15,16)10-9-14/h3-6,13H,2,7-10H2,1H3.
What are the key properties of 5-(2-ethylphenyl)-1,2,5-thiadiazepane 1,1-dioxide?
5-(2-ethylphenyl)-1,2,5-thiadiazepane 1,1-dioxide has a molecular weight of 254.35 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylphenyl)-1,2,5-thiadiazepane 1,1-dioxide is sourced from PubChem (CID 117014346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).