2-butan-2-yl-3-methyl-1,2,5-thiadiazepane 1,1-dioxide

C9H20N2O2S — CID 117016711

IUPAC2-butan-2-yl-3-methyl-1,2,5-thiadiazepane 1,1-dioxide
SMILESCCC(C)N1C(C)CNCCS1(=O)=O
InChIInChI=1S/C9H20N2O2S/c1-4-8(2)11-9(3)7-10-5-6-14(11,12)13/h8-10H,4-7H2,1-3H3
InChIKeyVSWORGBHWOEJEK-UHFFFAOYSA-N
MW220.34 g/mol
LogP0.41
Rot. Bonds2

About 2-butan-2-yl-3-methyl-1,2,5-thiadiazepane 1,1-dioxide

2-butan-2-yl-3-methyl-1,2,5-thiadiazepane 1,1-dioxide (PubChem CID 117016711) has the molecular formula C9H20N2O2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 2-butan-2-yl-3-methyl-1,2,5-thiadiazepane 1,1-dioxide.

Molecular Properties

Compound Name2-butan-2-yl-3-methyl-1,2,5-thiadiazepane 1,1-dioxide
PubChem CID117016711
Molecular FormulaC9H20N2O2S
Molecular Weight220.34 g/mol
Exact Mass220.12
IUPAC Name2-butan-2-yl-3-methyl-1,2,5-thiadiazepane 1,1-dioxide
SMILESCCC(C)N1C(C)CNCCS1(=O)=O
InChIInChI=1S/C9H20N2O2S/c1-4-8(2)11-9(3)7-10-5-6-14(11,12)13/h8-10H,4-7H2,1-3H3
InChIKeyVSWORGBHWOEJEK-UHFFFAOYSA-N
XLogP0.41
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-3-methyl-1,2,5-thiadiazepane 1,1-dioxide?
The IUPAC name of 2-butan-2-yl-3-methyl-1,2,5-thiadiazepane 1,1-dioxide (CID 117016711) is 2-butan-2-yl-3-methyl-1,2,5-thiadiazepane 1,1-dioxide.
What is the SMILES notation for 2-butan-2-yl-3-methyl-1,2,5-thiadiazepane 1,1-dioxide?
The canonical SMILES for 2-butan-2-yl-3-methyl-1,2,5-thiadiazepane 1,1-dioxide is CCC(C)N1C(C)CNCCS1(=O)=O.
What is the InChIKey of 2-butan-2-yl-3-methyl-1,2,5-thiadiazepane 1,1-dioxide?
The InChIKey is VSWORGBHWOEJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O2S/c1-4-8(2)11-9(3)7-10-5-6-14(11,12)13/h8-10H,4-7H2,1-3H3.
What are the key properties of 2-butan-2-yl-3-methyl-1,2,5-thiadiazepane 1,1-dioxide?
2-butan-2-yl-3-methyl-1,2,5-thiadiazepane 1,1-dioxide has a molecular weight of 220.34 g/mol, XLogP of 0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-3-methyl-1,2,5-thiadiazepane 1,1-dioxide is sourced from PubChem (CID 117016711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).