3-(methoxymethyl)-5-methyl-1,4-thiazepane 1,1-dioxide

C8H17NO3S — CID 107511171

IUPAC3-(methoxymethyl)-5-methyl-1,4-thiazepane 1,1-dioxide
SMILESCOCC1CS(=O)(=O)CCC(C)N1
InChIInChI=1S/C8H17NO3S/c1-7-3-4-13(10,11)6-8(9-7)5-12-2/h7-9H,3-6H2,1-2H3
InChIKeyRLWJBELQLGPMPH-UHFFFAOYSA-N
MW207.29 g/mol
LogP-0.20
Rot. Bonds2

About 3-(methoxymethyl)-5-methyl-1,4-thiazepane 1,1-dioxide

3-(methoxymethyl)-5-methyl-1,4-thiazepane 1,1-dioxide (PubChem CID 107511171) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is 3-(methoxymethyl)-5-methyl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name3-(methoxymethyl)-5-methyl-1,4-thiazepane 1,1-dioxide
PubChem CID107511171
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name3-(methoxymethyl)-5-methyl-1,4-thiazepane 1,1-dioxide
SMILESCOCC1CS(=O)(=O)CCC(C)N1
InChIInChI=1S/C8H17NO3S/c1-7-3-4-13(10,11)6-8(9-7)5-12-2/h7-9H,3-6H2,1-2H3
InChIKeyRLWJBELQLGPMPH-UHFFFAOYSA-N
XLogP-0.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(methoxymethyl)-5-methyl-1,4-thiazinane 1,1-dioxide
CID 107511165
3-ethyl-5-methyl-1,4-thiazepane 1,1-dioxide
CID 66233541
3-[2-(methoxymethyl)piperidin-4-yl]thiolane 1,1-dioxide
CID 117258436
5-methyl-3-propan-2-yl-1,4-thiazepane 1,1-dioxide
CID 79395756
5-methyl-3-(trifluoromethyl)-1,4-thiazepane 1,1-dioxide
CID 66233318
[(3S)-1,1-dioxothiolan-3-yl]-(3-methoxypropyl)azanium
CID 7128966
5-(methoxymethyl)-2-methyl-1,4-thiazinane 1,1-dioxide
CID 107511162
3-methyl-5-propyl-1,4-thiazinane 1,1-dioxide
CID 66219421
2-(methoxymethyl)-6-methylpiperidin-4-ol
CID 89196247
(5S)-2-methoxy-5-(methoxymethyl)pyrrolidine
CID 171535887
(3R,4R)-3,4-dimethylthiane 1,1-dioxide
CID 58714657
3-(2-ethyl-6-methylpiperidin-3-yl)oxythiolane 1,1-dioxide
CID 103174996

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-5-methyl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 3-(methoxymethyl)-5-methyl-1,4-thiazepane 1,1-dioxide (CID 107511171) is 3-(methoxymethyl)-5-methyl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 3-(methoxymethyl)-5-methyl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 3-(methoxymethyl)-5-methyl-1,4-thiazepane 1,1-dioxide is COCC1CS(=O)(=O)CCC(C)N1.
What is the InChIKey of 3-(methoxymethyl)-5-methyl-1,4-thiazepane 1,1-dioxide?
The InChIKey is RLWJBELQLGPMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S/c1-7-3-4-13(10,11)6-8(9-7)5-12-2/h7-9H,3-6H2,1-2H3.
What are the key properties of 3-(methoxymethyl)-5-methyl-1,4-thiazepane 1,1-dioxide?
3-(methoxymethyl)-5-methyl-1,4-thiazepane 1,1-dioxide has a molecular weight of 207.29 g/mol, XLogP of -0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-5-methyl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 107511171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).