(4S)-2,4-dimethyl-1,2,5-thiadiazepane 1,1-dioxide

C6H14N2O2S — CID 118994833

IUPAC(4S)-2,4-dimethyl-1,2,5-thiadiazepane 1,1-dioxide
SMILESC[C@H]1CN(C)S(=O)(=O)CCN1
InChIInChI=1S/C6H14N2O2S/c1-6-5-8(2)11(9,10)4-3-7-6/h6-7H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyCIEAVKQVPDEDII-LURJTMIESA-N
MW178.26 g/mol
LogP-0.76
Rot. Bonds

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

(4S)-2,4-dimethyl-1,2,5-thiadiazepane 1,1-dioxide (PubChem CID 118994833) has the molecular formula C6H14N2O2S and a molecular weight of 178.26 g/mol. Its IUPAC name is (4S)-2,4-dimethyl-1,2,5-thiadiazepane 1,1-dioxide.

Molecular Properties

Compound Name(4S)-2,4-dimethyl-1,2,5-thiadiazepane 1,1-dioxide
PubChem CID118994833
Molecular FormulaC6H14N2O2S
Molecular Weight178.26 g/mol
Exact Mass178.08
IUPAC Name(4S)-2,4-dimethyl-1,2,5-thiadiazepane 1,1-dioxide
SMILESC[C@H]1CN(C)S(=O)(=O)CCN1
InChIInChI=1S/C6H14N2O2S/c1-6-5-8(2)11(9,10)4-3-7-6/h6-7H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyCIEAVKQVPDEDII-LURJTMIESA-N
XLogP-0.76
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-2,4-dimethyl-1,2,5-thiadiazepane 1,1-dioxide?
The IUPAC name of (4S)-2,4-dimethyl-1,2,5-thiadiazepane 1,1-dioxide (CID 118994833) is (4S)-2,4-dimethyl-1,2,5-thiadiazepane 1,1-dioxide.
What is the SMILES notation for (4S)-2,4-dimethyl-1,2,5-thiadiazepane 1,1-dioxide?
The canonical SMILES for (4S)-2,4-dimethyl-1,2,5-thiadiazepane 1,1-dioxide is C[C@H]1CN(C)S(=O)(=O)CCN1.
What is the InChIKey of (4S)-2,4-dimethyl-1,2,5-thiadiazepane 1,1-dioxide?
The InChIKey is CIEAVKQVPDEDII-LURJTMIESA-N. The full InChI is InChI=1S/C6H14N2O2S/c1-6-5-8(2)11(9,10)4-3-7-6/h6-7H,3-5H2,1-2H3/t6-/m0/s1.
What are the key properties of (4S)-2,4-dimethyl-1,2,5-thiadiazepane 1,1-dioxide?
(4S)-2,4-dimethyl-1,2,5-thiadiazepane 1,1-dioxide has a molecular weight of 178.26 g/mol, XLogP of -0.76, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,4-dimethyl-1,2,5-thiadiazepane 1,1-dioxide is sourced from PubChem (CID 118994833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).