3-ethyl-5-methyl-1,4-thiazepane 1,1-dioxide

C8H17NO2S — CID 66233541

IUPAC3-ethyl-5-methyl-1,4-thiazepane 1,1-dioxide
SMILESCCC1CS(=O)(=O)CCC(C)N1
InChIInChI=1S/C8H17NO2S/c1-3-8-6-12(10,11)5-4-7(2)9-8/h7-9H,3-6H2,1-2H3
InChIKeyIXNMJDCCVUQEDX-UHFFFAOYSA-N
MW191.30 g/mol
LogP0.56
Rot. Bonds1

About 3-ethyl-5-methyl-1,4-thiazepane 1,1-dioxide

3-ethyl-5-methyl-1,4-thiazepane 1,1-dioxide (PubChem CID 66233541) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is 3-ethyl-5-methyl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name3-ethyl-5-methyl-1,4-thiazepane 1,1-dioxide
PubChem CID66233541
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name3-ethyl-5-methyl-1,4-thiazepane 1,1-dioxide
SMILESCCC1CS(=O)(=O)CCC(C)N1
InChIInChI=1S/C8H17NO2S/c1-3-8-6-12(10,11)5-4-7(2)9-8/h7-9H,3-6H2,1-2H3
InChIKeyIXNMJDCCVUQEDX-UHFFFAOYSA-N
XLogP0.56
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-methyl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 3-ethyl-5-methyl-1,4-thiazepane 1,1-dioxide (CID 66233541) is 3-ethyl-5-methyl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 3-ethyl-5-methyl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 3-ethyl-5-methyl-1,4-thiazepane 1,1-dioxide is CCC1CS(=O)(=O)CCC(C)N1.
What is the InChIKey of 3-ethyl-5-methyl-1,4-thiazepane 1,1-dioxide?
The InChIKey is IXNMJDCCVUQEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-3-8-6-12(10,11)5-4-7(2)9-8/h7-9H,3-6H2,1-2H3.
What are the key properties of 3-ethyl-5-methyl-1,4-thiazepane 1,1-dioxide?
3-ethyl-5-methyl-1,4-thiazepane 1,1-dioxide has a molecular weight of 191.30 g/mol, XLogP of 0.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-methyl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 66233541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).