4-(azetidin-3-yl)-5-methyl-1,4-thiazepane 1,1-dioxide;hydrochloride

C9H19ClN2O2S — CID 131159815

IUPAC4-(azetidin-3-yl)-5-methyl-1,4-thiazepane 1,1-dioxide;hydrochloride
SMILESCC1CCS(=O)(=O)CCN1C1CNC1.Cl
InChIInChI=1S/C9H18N2O2S.ClH/c1-8-2-4-14(12,13)5-3-11(8)9-6-10-7-9;/h8-10H,2-7H2,1H3;1H
InChIKeyNJWOSBAWOSCFKU-UHFFFAOYSA-N
MW254.78 g/mol
LogP-0.11
Rot. Bonds1

About 4-(azetidin-3-yl)-5-methyl-1,4-thiazepane 1,1-dioxide;hydrochloride

4-(azetidin-3-yl)-5-methyl-1,4-thiazepane 1,1-dioxide;hydrochloride (PubChem CID 131159815) has the molecular formula C9H19ClN2O2S and a molecular weight of 254.78 g/mol. Its IUPAC name is 4-(azetidin-3-yl)-5-methyl-1,4-thiazepane 1,1-dioxide;hydrochloride.

Molecular Properties

Compound Name4-(azetidin-3-yl)-5-methyl-1,4-thiazepane 1,1-dioxide;hydrochloride
PubChem CID131159815
Molecular FormulaC9H19ClN2O2S
Molecular Weight254.78 g/mol
Exact Mass254.09
IUPAC Name4-(azetidin-3-yl)-5-methyl-1,4-thiazepane 1,1-dioxide;hydrochloride
SMILESCC1CCS(=O)(=O)CCN1C1CNC1.Cl
InChIInChI=1S/C9H18N2O2S.ClH/c1-8-2-4-14(12,13)5-3-11(8)9-6-10-7-9;/h8-10H,2-7H2,1H3;1H
InChIKeyNJWOSBAWOSCFKU-UHFFFAOYSA-N
XLogP-0.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.78
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-4-(piperidin-4-ylmethyl)-1,4-thiazepane 1,1-dioxide;hydrochloride
CID 120857963
4-(2,5,5-trimethylpiperazin-1-yl)thiane 1,1-dioxide
CID 64933302
(2S)-2-methyl-1-[(3R)-pyrrolidin-3-yl]pyrrolidine;dihydrochloride
CID 67423613
3-[4-(azetidin-3-yl)piperazin-1-yl]thiolane 1,1-dioxide
CID 66203857
1-[4-(azetidin-3-yl)-3-methylpiperazin-1-yl]ethanone;hydrochloride
CID 130878732
4-piperidin-4-yl-1,4-thiazinane 1,1-dioxide;dihydrochloride
CID 71758395
3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)cyclobutan-1-amine
CID 102887540
(2S)-2-methyl-1-pyrrolidin-3-ylpyrrolidine
CID 59401779
4-[2-(azetidin-3-yl)ethyl]-3-methyl-1,4-thiazinane 1,1-dioxide
CID 102884162
2-methyl-1-(5-methylpiperidin-3-yl)azepane
CID 115373516
(2S)-2-methyl-1-(1-methylpiperidin-4-yl)piperazine;hydrochloride
CID 130763014
4-(2-methylpyrrolidin-1-yl)piperidine;dihydrochloride
CID 67478918

Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-3-yl)-5-methyl-1,4-thiazepane 1,1-dioxide;hydrochloride?
The IUPAC name of 4-(azetidin-3-yl)-5-methyl-1,4-thiazepane 1,1-dioxide;hydrochloride (CID 131159815) is 4-(azetidin-3-yl)-5-methyl-1,4-thiazepane 1,1-dioxide;hydrochloride.
What is the SMILES notation for 4-(azetidin-3-yl)-5-methyl-1,4-thiazepane 1,1-dioxide;hydrochloride?
The canonical SMILES for 4-(azetidin-3-yl)-5-methyl-1,4-thiazepane 1,1-dioxide;hydrochloride is CC1CCS(=O)(=O)CCN1C1CNC1.Cl.
What is the InChIKey of 4-(azetidin-3-yl)-5-methyl-1,4-thiazepane 1,1-dioxide;hydrochloride?
The InChIKey is NJWOSBAWOSCFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S.ClH/c1-8-2-4-14(12,13)5-3-11(8)9-6-10-7-9;/h8-10H,2-7H2,1H3;1H.
What are the key properties of 4-(azetidin-3-yl)-5-methyl-1,4-thiazepane 1,1-dioxide;hydrochloride?
4-(azetidin-3-yl)-5-methyl-1,4-thiazepane 1,1-dioxide;hydrochloride has a molecular weight of 254.78 g/mol, XLogP of -0.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-3-yl)-5-methyl-1,4-thiazepane 1,1-dioxide;hydrochloride is sourced from PubChem (CID 131159815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).