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

C11H24N2O2S — CID 117016778

IUPAC3,3-dimethyl-2-(3-methylbutyl)-1,2,5-thiadiazepane 1,1-dioxide
SMILESCC(C)CCN1C(C)(C)CNCCS1(=O)=O
InChIInChI=1S/C11H24N2O2S/c1-10(2)5-7-13-11(3,4)9-12-6-8-16(13,14)15/h10,12H,5-9H2,1-4H3
InChIKeyNDSYYMFCVZGBBH-UHFFFAOYSA-N
MW248.39 g/mol
LogP1.05
Rot. Bonds3

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

3,3-dimethyl-2-(3-methylbutyl)-1,2,5-thiadiazepane 1,1-dioxide (PubChem CID 117016778) has the molecular formula C11H24N2O2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 3,3-dimethyl-2-(3-methylbutyl)-1,2,5-thiadiazepane 1,1-dioxide.

Molecular Properties

Compound Name3,3-dimethyl-2-(3-methylbutyl)-1,2,5-thiadiazepane 1,1-dioxide
PubChem CID117016778
Molecular FormulaC11H24N2O2S
Molecular Weight248.39 g/mol
Exact Mass248.16
IUPAC Name3,3-dimethyl-2-(3-methylbutyl)-1,2,5-thiadiazepane 1,1-dioxide
SMILESCC(C)CCN1C(C)(C)CNCCS1(=O)=O
InChIInChI=1S/C11H24N2O2S/c1-10(2)5-7-13-11(3,4)9-12-6-8-16(13,14)15/h10,12H,5-9H2,1-4H3
InChIKeyNDSYYMFCVZGBBH-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-(3-methylbutyl)-1,2,5-thiadiazepane 1,1-dioxide
CID 117016694
3,3-dimethyl-2-pentyl-1,2,5-thiadiazocane 1,1-dioxide
CID 117016617
4,4-dimethyl-2-propan-2-yl-1,2,6-thiadiazocane 1,1-dioxide
CID 117015192
2-(2,2-dimethylpiperazin-1-yl)-N-(3-methylbutyl)acetamide
CID 65462165
4,4-dimethyl-2-(2-methylpropyl)-1,2,5-thiadiazepane 1,1-dioxide
CID 117016679
(1R,5R)-1,5-dimethyl-3-(3-methylbutyl)-3,7-diazabicyclo[3.3.1]nonane
CID 98114729
8,8-dimethyl-9-(3-methylbutyl)-6,9-diazaspiro[4.5]decane
CID 64876622
2,2-dimethyl-1-(2-methylbutyl)piperazine
CID 63594730
4,4-dimethyl-2-(2-methylpropyl)-1,2,5-thiadiazocane 1,1-dioxide
CID 117016561
3,3-dimethyl-4-(3-methylbutyl)-1,4-diazaspiro[5.5]undecane
CID 64876284
[3-(4-methylpentyl)azetidin-3-yl]methanamine
CID 167294582
1-butan-2-yl-2,2-dimethylpiperazine
CID 64981259

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(3-methylbutyl)-1,2,5-thiadiazepane 1,1-dioxide?
The IUPAC name of 3,3-dimethyl-2-(3-methylbutyl)-1,2,5-thiadiazepane 1,1-dioxide (CID 117016778) is 3,3-dimethyl-2-(3-methylbutyl)-1,2,5-thiadiazepane 1,1-dioxide.
What is the SMILES notation for 3,3-dimethyl-2-(3-methylbutyl)-1,2,5-thiadiazepane 1,1-dioxide?
The canonical SMILES for 3,3-dimethyl-2-(3-methylbutyl)-1,2,5-thiadiazepane 1,1-dioxide is CC(C)CCN1C(C)(C)CNCCS1(=O)=O.
What is the InChIKey of 3,3-dimethyl-2-(3-methylbutyl)-1,2,5-thiadiazepane 1,1-dioxide?
The InChIKey is NDSYYMFCVZGBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O2S/c1-10(2)5-7-13-11(3,4)9-12-6-8-16(13,14)15/h10,12H,5-9H2,1-4H3.
What are the key properties of 3,3-dimethyl-2-(3-methylbutyl)-1,2,5-thiadiazepane 1,1-dioxide?
3,3-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 3,3-dimethyl-2-(3-methylbutyl)-1,2,5-thiadiazepane 1,1-dioxide is sourced from PubChem (CID 117016778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).