6-methyl-1,4-thiazepane 1,1-dioxide

C6H13NO2S — CID 66225289

IUPAC6-methyl-1,4-thiazepane 1,1-dioxide
SMILESCC1CNCCS(=O)(=O)C1
InChIInChI=1S/C6H13NO2S/c1-6-4-7-2-3-10(8,9)5-6/h6-7H,2-5H2,1H3
InChIKeySWFXCCQJMZYZOW-UHFFFAOYSA-N
MW163.24 g/mol
LogP-0.36
Rot. Bonds

About 6-methyl-1,4-thiazepane 1,1-dioxide

6-methyl-1,4-thiazepane 1,1-dioxide (PubChem CID 66225289) has the molecular formula C6H13NO2S and a molecular weight of 163.24 g/mol. Its IUPAC name is 6-methyl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name6-methyl-1,4-thiazepane 1,1-dioxide
PubChem CID66225289
Molecular FormulaC6H13NO2S
Molecular Weight163.24 g/mol
Exact Mass163.07
IUPAC Name6-methyl-1,4-thiazepane 1,1-dioxide
SMILESCC1CNCCS(=O)(=O)C1
InChIInChI=1S/C6H13NO2S/c1-6-4-7-2-3-10(8,9)5-6/h6-7H,2-5H2,1H3
InChIKeySWFXCCQJMZYZOW-UHFFFAOYSA-N
XLogP-0.36
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 6-methyl-1,4-thiazepane 1,1-dioxide (CID 66225289) is 6-methyl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 6-methyl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 6-methyl-1,4-thiazepane 1,1-dioxide is CC1CNCCS(=O)(=O)C1.
What is the InChIKey of 6-methyl-1,4-thiazepane 1,1-dioxide?
The InChIKey is SWFXCCQJMZYZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2S/c1-6-4-7-2-3-10(8,9)5-6/h6-7H,2-5H2,1H3.
What are the key properties of 6-methyl-1,4-thiazepane 1,1-dioxide?
6-methyl-1,4-thiazepane 1,1-dioxide has a molecular weight of 163.24 g/mol, XLogP of -0.36, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 66225289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).