1-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)-3-(3,4,5-trimethoxyphenoxy)propan-2-ol chloride

C16H26ClNO7S — CID 110182802

IUPAC1-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)-3-(3,4,5-trimethoxyphenoxy)propan-2-ol chloride
SMILESCOc1cc(OCC(O)C[NH+]2CCS(=O)(=O)CC2)cc(OC)c1OC.[Cl-]
InChIInChI=1S/C16H25NO7S.ClH/c1-21-14-8-13(9-15(22-2)16(14)23-3)24-11-12(18)10-17-4-6-25(19,20)7-5-17;/h8-9,12,18H,4-7,10-11H2,1-3H3;1H
InChIKeySLTNIAYUVIPSIT-UHFFFAOYSA-N
MW411.90 g/mol
LogP-4.23
Rot. Bonds8

About 1-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)-3-(3,4,5-trimethoxyphenoxy)propan-2-ol chloride

1-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)-3-(3,4,5-trimethoxyphenoxy)propan-2-ol chloride (PubChem CID 110182802) has the molecular formula C16H26ClNO7S and a molecular weight of 411.90 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)-3-(3,4,5-trimethoxyphenoxy)propan-2-ol chloride.

Molecular Properties

Compound Name1-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)-3-(3,4,5-trimethoxyphenoxy)propan-2-ol chloride
PubChem CID110182802
Molecular FormulaC16H26ClNO7S
Molecular Weight411.90 g/mol
Exact Mass411.11
IUPAC Name1-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)-3-(3,4,5-trimethoxyphenoxy)propan-2-ol chloride
SMILESCOc1cc(OCC(O)C[NH+]2CCS(=O)(=O)CC2)cc(OC)c1OC.[Cl-]
InChIInChI=1S/C16H25NO7S.ClH/c1-21-14-8-13(9-15(22-2)16(14)23-3)24-11-12(18)10-17-4-6-25(19,20)7-5-17;/h8-9,12,18H,4-7,10-11H2,1-3H3;1H
InChIKeySLTNIAYUVIPSIT-UHFFFAOYSA-N
XLogP-4.23
TPSA95.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.90
LogP ≤ 5-4.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(3,5-dimethoxyphenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride
CID 110181910
1-[4-(4-methoxyphenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride
CID 110181188
1-(4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride
CID 110182728
1-[4-(4-fluorophenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride
CID 110181200
1-[4-(3-methylphenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;dichloride;hydrate
CID 110181906
1-[4-(1-cyclohexyl-1-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;bis(2-hydroxy-2-oxoacetate)
CID 110183720
[2-hydroxy-3-(3,4,5-trimethoxyphenoxy)propyl]-propan-2-ylazanium chloride
CID 110184547
1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5124530
1-(cyclopentylamino)-3-(3,4,5-trimethoxyphenoxy)propan-2-ol
CID 110181265
(2S)-1-(2,6-dimethoxyphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 6933685
1-(3-methoxyphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 4742984
(2S)-1-(3-methoxyphenoxy)-3-morpholin-4-ium-4-ylpropan-2-ol
CID 6940086

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)-3-(3,4,5-trimethoxyphenoxy)propan-2-ol chloride?
The IUPAC name of 1-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)-3-(3,4,5-trimethoxyphenoxy)propan-2-ol chloride (CID 110182802) is 1-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)-3-(3,4,5-trimethoxyphenoxy)propan-2-ol chloride.
What is the SMILES notation for 1-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)-3-(3,4,5-trimethoxyphenoxy)propan-2-ol chloride?
The canonical SMILES for 1-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)-3-(3,4,5-trimethoxyphenoxy)propan-2-ol chloride is COc1cc(OCC(O)C[NH+]2CCS(=O)(=O)CC2)cc(OC)c1OC.[Cl-].
What is the InChIKey of 1-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)-3-(3,4,5-trimethoxyphenoxy)propan-2-ol chloride?
The InChIKey is SLTNIAYUVIPSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO7S.ClH/c1-21-14-8-13(9-15(22-2)16(14)23-3)24-11-12(18)10-17-4-6-25(19,20)7-5-17;/h8-9,12,18H,4-7,10-11H2,1-3H3;1H.
What are the key properties of 1-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)-3-(3,4,5-trimethoxyphenoxy)propan-2-ol chloride?
1-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)-3-(3,4,5-trimethoxyphenoxy)propan-2-ol chloride has a molecular weight of 411.90 g/mol, XLogP of -4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)-3-(3,4,5-trimethoxyphenoxy)propan-2-ol chloride is sourced from PubChem (CID 110182802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).