3-(methoxymethyl)-1,4-thiazepane 1-oxide

C7H15NO2S — CID 107511167

IUPAC3-(methoxymethyl)-1,4-thiazepane 1-oxide
SMILESCOCC1CS(=O)CCCN1
InChIInChI=1S/C7H15NO2S/c1-10-5-7-6-11(9)4-2-3-8-7/h7-8H,2-6H2,1H3
InChIKeyGGROJOCFTBNRQV-UHFFFAOYSA-N
MW177.27 g/mol
LogP-0.26
Rot. Bonds2

About 3-(methoxymethyl)-1,4-thiazepane 1-oxide

3-(methoxymethyl)-1,4-thiazepane 1-oxide (PubChem CID 107511167) has the molecular formula C7H15NO2S and a molecular weight of 177.27 g/mol. Its IUPAC name is 3-(methoxymethyl)-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name3-(methoxymethyl)-1,4-thiazepane 1-oxide
PubChem CID107511167
Molecular FormulaC7H15NO2S
Molecular Weight177.27 g/mol
Exact Mass177.08
IUPAC Name3-(methoxymethyl)-1,4-thiazepane 1-oxide
SMILESCOCC1CS(=O)CCCN1
InChIInChI=1S/C7H15NO2S/c1-10-5-7-6-11(9)4-2-3-8-7/h7-8H,2-6H2,1H3
InChIKeyGGROJOCFTBNRQV-UHFFFAOYSA-N
XLogP-0.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-benzyl-1,4-thiazepane 1-oxide
CID 66217548
3-propan-2-yl-1,4-thiazepane 1-oxide
CID 79395387
(2R)-2-(methoxymethyl)pyrrolidine;molecular hydrogen;propane
CID 143635962
2-(methoxymethyl)piperidin-4-one
CID 82651344
2-(methoxymethyl)azetidine
CID 58227482
2-(ethoxymethyl)pyrrolidine;2-(methoxymethyl)pyrrolidine
CID 145216939
4-cyclohexyl-2-(methoxymethyl)piperidine
CID 117258650
3-cyclohexyl-1,4-thiazepane 1-oxide
CID 104754920
(2R)-2-(methoxymethyl)piperazine;dihydrochloride
CID 146013224
2-(methoxymethyl)piperazine;dihydrochloride
CID 66941255
bis((2S)-2-(methoxymethyl)azetidine);oxalic acid
CID 91826002
tert-butyl N-[(1-oxo-1,4-thiazinan-3-yl)methyl]carbamate
CID 83488313

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-1,4-thiazepane 1-oxide?
The IUPAC name of 3-(methoxymethyl)-1,4-thiazepane 1-oxide (CID 107511167) is 3-(methoxymethyl)-1,4-thiazepane 1-oxide.
What is the SMILES notation for 3-(methoxymethyl)-1,4-thiazepane 1-oxide?
The canonical SMILES for 3-(methoxymethyl)-1,4-thiazepane 1-oxide is COCC1CS(=O)CCCN1.
What is the InChIKey of 3-(methoxymethyl)-1,4-thiazepane 1-oxide?
The InChIKey is GGROJOCFTBNRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2S/c1-10-5-7-6-11(9)4-2-3-8-7/h7-8H,2-6H2,1H3.
What are the key properties of 3-(methoxymethyl)-1,4-thiazepane 1-oxide?
3-(methoxymethyl)-1,4-thiazepane 1-oxide has a molecular weight of 177.27 g/mol, XLogP of -0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-1,4-thiazepane 1-oxide is sourced from PubChem (CID 107511167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).