4,4-dimethyl-2-(3-methylbutyl)-1,2,5-thiadiazepane 1,1-dioxide

C11H24N2O2S — CID 117016694

IUPAC4,4-dimethyl-2-(3-methylbutyl)-1,2,5-thiadiazepane 1,1-dioxide
SMILESCC(C)CCN1CC(C)(C)NCCS1(=O)=O
InChIInChI=1S/C11H24N2O2S/c1-10(2)5-7-13-9-11(3,4)12-6-8-16(13,14)15/h10,12H,5-9H2,1-4H3
InChIKeySNNXUCGDFOEZRA-UHFFFAOYSA-N
MW248.39 g/mol
LogP1.05
Rot. Bonds3

About 4,4-dimethyl-2-(3-methylbutyl)-1,2,5-thiadiazepane 1,1-dioxide

4,4-dimethyl-2-(3-methylbutyl)-1,2,5-thiadiazepane 1,1-dioxide (PubChem CID 117016694) has the molecular formula C11H24N2O2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 4,4-dimethyl-2-(3-methylbutyl)-1,2,5-thiadiazepane 1,1-dioxide.

Molecular Properties

Compound Name4,4-dimethyl-2-(3-methylbutyl)-1,2,5-thiadiazepane 1,1-dioxide
PubChem CID117016694
Molecular FormulaC11H24N2O2S
Molecular Weight248.39 g/mol
Exact Mass248.16
IUPAC Name4,4-dimethyl-2-(3-methylbutyl)-1,2,5-thiadiazepane 1,1-dioxide
SMILESCC(C)CCN1CC(C)(C)NCCS1(=O)=O
InChIInChI=1S/C11H24N2O2S/c1-10(2)5-7-13-9-11(3,4)12-6-8-16(13,14)15/h10,12H,5-9H2,1-4H3
InChIKeySNNXUCGDFOEZRA-UHFFFAOYSA-N
XLogP1.05
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,4-dimethyl-2-(2-methylpropyl)-1,2,5-thiadiazepane 1,1-dioxide
CID 117016679
4,4-dimethyl-2-(2-methylpropyl)-1,2,5-thiadiazocane 1,1-dioxide
CID 117016561
3,3-dimethyl-2-(3-methylbutyl)-1,2,5-thiadiazepane 1,1-dioxide
CID 117016778
2-(2-methoxyethyl)-4,4-dimethyl-1,2,5-thiadiazocane 1,1-dioxide
CID 117016564
3,3-dimethyl-1-(7-methyloctyl)piperazine
CID 107818461
2-cyclopropyl-4,4-dimethyl-1,2,5-thiadiazepane 1,1-dioxide
CID 117016676
8,8-dimethyl-6-(3-methylbutyl)-6,9-diazaspiro[4.5]decane
CID 64842470
3,3-dimethyl-1-(5-methylhexan-2-yl)piperazine
CID 64954024
4,4-dimethyl-2-phenyl-1,2,5-thiadiazepane 1,1-dioxide
CID 117016696
(1R,5R)-1,5-dimethyl-3-(3-methylbutyl)-3,7-diazabicyclo[3.3.1]nonane
CID 98114729
2-(4-methylpentyl)-1,2-thiazolidine 1,1-dioxide
CID 118931491
8,8-dimethyl-9-(3-methylbutyl)-6,9-diazaspiro[4.5]decane
CID 64876622

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-(3-methylbutyl)-1,2,5-thiadiazepane 1,1-dioxide?
The IUPAC name of 4,4-dimethyl-2-(3-methylbutyl)-1,2,5-thiadiazepane 1,1-dioxide (CID 117016694) is 4,4-dimethyl-2-(3-methylbutyl)-1,2,5-thiadiazepane 1,1-dioxide.
What is the SMILES notation for 4,4-dimethyl-2-(3-methylbutyl)-1,2,5-thiadiazepane 1,1-dioxide?
The canonical SMILES for 4,4-dimethyl-2-(3-methylbutyl)-1,2,5-thiadiazepane 1,1-dioxide is CC(C)CCN1CC(C)(C)NCCS1(=O)=O.
What is the InChIKey of 4,4-dimethyl-2-(3-methylbutyl)-1,2,5-thiadiazepane 1,1-dioxide?
The InChIKey is SNNXUCGDFOEZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O2S/c1-10(2)5-7-13-9-11(3,4)12-6-8-16(13,14)15/h10,12H,5-9H2,1-4H3.
What are the key properties of 4,4-dimethyl-2-(3-methylbutyl)-1,2,5-thiadiazepane 1,1-dioxide?
4,4-dimethyl-2-(3-methylbutyl)-1,2,5-thiadiazepane 1,1-dioxide has a molecular weight of 248.39 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(3-methylbutyl)-1,2,5-thiadiazepane 1,1-dioxide is sourced from PubChem (CID 117016694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).