2-(3-methoxypropyl)-1,2,6-thiadiazocane 1,1-dioxide

C9H20N2O3S — CID 117015148

IUPAC2-(3-methoxypropyl)-1,2,6-thiadiazocane 1,1-dioxide
SMILESCOCCCN1CCCNCCS1(=O)=O
InChIInChI=1S/C9H20N2O3S/c1-14-8-3-7-11-6-2-4-10-5-9-15(11,12)13/h10H,2-9H2,1H3
InChIKeyUZLFBJUAKGEARQ-UHFFFAOYSA-N
MW236.34 g/mol
LogP-0.35
Rot. Bonds4

About 2-(3-methoxypropyl)-1,2,6-thiadiazocane 1,1-dioxide

2-(3-methoxypropyl)-1,2,6-thiadiazocane 1,1-dioxide (PubChem CID 117015148) has the molecular formula C9H20N2O3S and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-1,2,6-thiadiazocane 1,1-dioxide.

Molecular Properties

Compound Name2-(3-methoxypropyl)-1,2,6-thiadiazocane 1,1-dioxide
PubChem CID117015148
Molecular FormulaC9H20N2O3S
Molecular Weight236.34 g/mol
Exact Mass236.12
IUPAC Name2-(3-methoxypropyl)-1,2,6-thiadiazocane 1,1-dioxide
SMILESCOCCCN1CCCNCCS1(=O)=O
InChIInChI=1S/C9H20N2O3S/c1-14-8-3-7-11-6-2-4-10-5-9-15(11,12)13/h10H,2-9H2,1H3
InChIKeyUZLFBJUAKGEARQ-UHFFFAOYSA-N
XLogP-0.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1,1-dioxo-1,2,6-thiadiazocan-2-yl)-N,N-dimethylethanamine
CID 117015150
2-(2-methylpropyl)-1,2,6-thiadiazocane 1,1-dioxide
CID 117015143
2-pentyl-1,2,5-thiadiazocane 1,1-dioxide
CID 117015233
2-propyl-1,2,5-thiadiazocane 1,1-dioxide
CID 117015208
2-[3-(1,1-dioxothiazinan-2-yl)propoxy]ethanol
CID 106304953
disodium;3-(1,1-dioxo-1,2-thiazolidin-2-yl)propyl-sulfidooxyphosphinate
CID 69298795
2-(4-methylpentyl)-1,2-thiazolidine 1,1-dioxide
CID 118931491
2-(1,1-dioxothiazinan-2-yl)-N-(3-methoxypropyl)acetamide
CID 110687646
2-(2-methoxyethyl)-4,4-dimethyl-1,2,5-thiadiazocane 1,1-dioxide
CID 117016564
6-(1,1-dioxo-1,2-thiazolidin-2-yl)hexan-2-one
CID 62025074
1-(3-propoxypropyl)-1,5-diazocane
CID 82947499
ethane;1-(5-methoxypentyl)piperazine;propane
CID 156802443

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropyl)-1,2,6-thiadiazocane 1,1-dioxide?
The IUPAC name of 2-(3-methoxypropyl)-1,2,6-thiadiazocane 1,1-dioxide (CID 117015148) is 2-(3-methoxypropyl)-1,2,6-thiadiazocane 1,1-dioxide.
What is the SMILES notation for 2-(3-methoxypropyl)-1,2,6-thiadiazocane 1,1-dioxide?
The canonical SMILES for 2-(3-methoxypropyl)-1,2,6-thiadiazocane 1,1-dioxide is COCCCN1CCCNCCS1(=O)=O.
What is the InChIKey of 2-(3-methoxypropyl)-1,2,6-thiadiazocane 1,1-dioxide?
The InChIKey is UZLFBJUAKGEARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O3S/c1-14-8-3-7-11-6-2-4-10-5-9-15(11,12)13/h10H,2-9H2,1H3.
What are the key properties of 2-(3-methoxypropyl)-1,2,6-thiadiazocane 1,1-dioxide?
2-(3-methoxypropyl)-1,2,6-thiadiazocane 1,1-dioxide has a molecular weight of 236.34 g/mol, XLogP of -0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropyl)-1,2,6-thiadiazocane 1,1-dioxide is sourced from PubChem (CID 117015148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).