2-ethyl-3-methyl-1,2,5-thiadiazocane 1,1-dioxide

C8H18N2O2S — CID 117016572

IUPAC2-ethyl-3-methyl-1,2,5-thiadiazocane 1,1-dioxide
SMILESCCN1C(C)CNCCCS1(=O)=O
InChIInChI=1S/C8H18N2O2S/c1-3-10-8(2)7-9-5-4-6-13(10,11)12/h8-9H,3-7H2,1-2H3
InChIKeyWIHWNQXHAXJZPK-UHFFFAOYSA-N
MW206.31 g/mol
LogP0.02
Rot. Bonds1

About 2-ethyl-3-methyl-1,2,5-thiadiazocane 1,1-dioxide

2-ethyl-3-methyl-1,2,5-thiadiazocane 1,1-dioxide (PubChem CID 117016572) has the molecular formula C8H18N2O2S and a molecular weight of 206.31 g/mol. Its IUPAC name is 2-ethyl-3-methyl-1,2,5-thiadiazocane 1,1-dioxide.

Molecular Properties

Compound Name2-ethyl-3-methyl-1,2,5-thiadiazocane 1,1-dioxide
PubChem CID117016572
Molecular FormulaC8H18N2O2S
Molecular Weight206.31 g/mol
Exact Mass206.11
IUPAC Name2-ethyl-3-methyl-1,2,5-thiadiazocane 1,1-dioxide
SMILESCCN1C(C)CNCCCS1(=O)=O
InChIInChI=1S/C8H18N2O2S/c1-3-10-8(2)7-9-5-4-6-13(10,11)12/h8-9H,3-7H2,1-2H3
InChIKeyWIHWNQXHAXJZPK-UHFFFAOYSA-N
XLogP0.02
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-3-methyl-1,2,5-thiadiazepane 1,1-dioxide
CID 117016704
2,3-dimethyl-1,2,5-thiadiazocane 1,1-dioxide
CID 117016571
(2S)-1-ethyl-2-methyl-1,4-diazepane
CID 92784931
2-butan-2-yl-3-methyl-1,2,5-thiadiazepane 1,1-dioxide
CID 117016711
2-(2-ethylphenyl)-3-methyl-1,2,5-thiadiazepane 1,1-dioxide
CID 117016741
2-propyl-1,2,5-thiadiazocane 1,1-dioxide
CID 117015208
2-butan-2-yl-4-methyl-1,2,5-thiadiazocane 1,1-dioxide
CID 117016531
1-butylsulfonyl-2-methyl-1,4-diazepane
CID 82243284
ethane;(2S)-1-ethyl-2-methylpiperazine
CID 154651366
4-(1,1-dioxo-1,2,5-thiadiazocan-2-yl)benzonitrile
CID 117015258
2-[(2-methylpiperazin-1-yl)methyl]thiolane 1,1-dioxide
CID 81039917
2-methyl-1,4-diazepane-1-sulfonamide
CID 130848433

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-methyl-1,2,5-thiadiazocane 1,1-dioxide?
The IUPAC name of 2-ethyl-3-methyl-1,2,5-thiadiazocane 1,1-dioxide (CID 117016572) is 2-ethyl-3-methyl-1,2,5-thiadiazocane 1,1-dioxide.
What is the SMILES notation for 2-ethyl-3-methyl-1,2,5-thiadiazocane 1,1-dioxide?
The canonical SMILES for 2-ethyl-3-methyl-1,2,5-thiadiazocane 1,1-dioxide is CCN1C(C)CNCCCS1(=O)=O.
What is the InChIKey of 2-ethyl-3-methyl-1,2,5-thiadiazocane 1,1-dioxide?
The InChIKey is WIHWNQXHAXJZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2S/c1-3-10-8(2)7-9-5-4-6-13(10,11)12/h8-9H,3-7H2,1-2H3.
What are the key properties of 2-ethyl-3-methyl-1,2,5-thiadiazocane 1,1-dioxide?
2-ethyl-3-methyl-1,2,5-thiadiazocane 1,1-dioxide has a molecular weight of 206.31 g/mol, XLogP of 0.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-methyl-1,2,5-thiadiazocane 1,1-dioxide is sourced from PubChem (CID 117016572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).