7,7-dimethyl-2-(thian-2-yl)-1,2,5-thiadiazepane 1,1-dioxide

C11H22N2O2S2 — CID 115101155

IUPAC7,7-dimethyl-2-(thian-2-yl)-1,2,5-thiadiazepane 1,1-dioxide
SMILESCC1(C)CNCCN(C2CCCCS2)S1(=O)=O
InChIInChI=1S/C11H22N2O2S2/c1-11(2)9-12-6-7-13(17(11,14)15)10-5-3-4-8-16-10/h10,12H,3-9H2,1-2H3
InChIKeyFPHLUCVAZVJUDX-UHFFFAOYSA-N
MW278.44 g/mol
LogP1.24
Rot. Bonds1

About 7,7-dimethyl-2-(thian-2-yl)-1,2,5-thiadiazepane 1,1-dioxide

7,7-dimethyl-2-(thian-2-yl)-1,2,5-thiadiazepane 1,1-dioxide (PubChem CID 115101155) has the molecular formula C11H22N2O2S2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 7,7-dimethyl-2-(thian-2-yl)-1,2,5-thiadiazepane 1,1-dioxide.

Molecular Properties

Compound Name7,7-dimethyl-2-(thian-2-yl)-1,2,5-thiadiazepane 1,1-dioxide
PubChem CID115101155
Molecular FormulaC11H22N2O2S2
Molecular Weight278.44 g/mol
Exact Mass278.11
IUPAC Name7,7-dimethyl-2-(thian-2-yl)-1,2,5-thiadiazepane 1,1-dioxide
SMILESCC1(C)CNCCN(C2CCCCS2)S1(=O)=O
InChIInChI=1S/C11H22N2O2S2/c1-11(2)9-12-6-7-13(17(11,14)15)10-5-3-4-8-16-10/h10,12H,3-9H2,1-2H3
InChIKeyFPHLUCVAZVJUDX-UHFFFAOYSA-N
XLogP1.24
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-ethylpyrrolidin-2-yl)-7,7-dimethyl-1,2,5-thiadiazepane 1,1-dioxide
CID 115101151
6,6-dimethyl-4-(thiolan-2-yl)-1,4-diazepan-5-one
CID 115100533
7,7-dimethyl-2-(piperidin-4-ylmethyl)-1,2,5-thiadiazepane 1,1-dioxide
CID 115101135
7,7-dimethyl-2-[(1-methylpiperidin-4-yl)methyl]-1,2,5-thiadiazepane 1,1-dioxide
CID 115101136
3-methyl-1-(thian-2-yl)-1,4-diazepane
CID 115102102
2-cyclopropyl-1,2,5-thiadiazocane 1,1-dioxide
CID 117015210
3-methyl-1-(thiolan-2-yl)piperazin-2-one
CID 115101918
(3,3-dimethylpiperazin-1-yl)-(thian-2-yl)methanone
CID 82993770
1-cycloheptyl-2,2-dimethylpiperazine
CID 65460692
2-cyclopentyl-3,3-dimethyl-1,2,5-thiadiazocane 1,1-dioxide
CID 117016611
2-(1-methylpyrrolidin-3-yl)-1,2,5-thiadiazepane 1,1-dioxide
CID 115100971
1-(cyclopentylmethyl)-2-ethyl-2-methylpiperazine
CID 64832354

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2-(thian-2-yl)-1,2,5-thiadiazepane 1,1-dioxide?
The IUPAC name of 7,7-dimethyl-2-(thian-2-yl)-1,2,5-thiadiazepane 1,1-dioxide (CID 115101155) is 7,7-dimethyl-2-(thian-2-yl)-1,2,5-thiadiazepane 1,1-dioxide.
What is the SMILES notation for 7,7-dimethyl-2-(thian-2-yl)-1,2,5-thiadiazepane 1,1-dioxide?
The canonical SMILES for 7,7-dimethyl-2-(thian-2-yl)-1,2,5-thiadiazepane 1,1-dioxide is CC1(C)CNCCN(C2CCCCS2)S1(=O)=O.
What is the InChIKey of 7,7-dimethyl-2-(thian-2-yl)-1,2,5-thiadiazepane 1,1-dioxide?
The InChIKey is FPHLUCVAZVJUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S2/c1-11(2)9-12-6-7-13(17(11,14)15)10-5-3-4-8-16-10/h10,12H,3-9H2,1-2H3.
What are the key properties of 7,7-dimethyl-2-(thian-2-yl)-1,2,5-thiadiazepane 1,1-dioxide?
7,7-dimethyl-2-(thian-2-yl)-1,2,5-thiadiazepane 1,1-dioxide has a molecular weight of 278.44 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-(thian-2-yl)-1,2,5-thiadiazepane 1,1-dioxide is sourced from PubChem (CID 115101155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).