1,4-dimethyl-1-(3-nitrososulfanylpropylperoxy)-1,4-thiazinane

C9H20N2O3S2 — CID 123879888

IUPAC1,4-dimethyl-1-(3-nitrososulfanylpropylperoxy)-1,4-thiazinane
SMILESCN1CCS(C)(OOCCCSN=O)CC1
InChIInChI=1S/C9H20N2O3S2/c1-11-4-8-16(2,9-5-11)14-13-6-3-7-15-10-12/h3-9H2,1-2H3
InChIKeyTVBCJRHVFYZBSB-UHFFFAOYSA-N
MW268.40 g/mol
LogP2.03
Rot. Bonds7

About 1,4-dimethyl-1-(3-nitrososulfanylpropylperoxy)-1,4-thiazinane

1,4-dimethyl-1-(3-nitrososulfanylpropylperoxy)-1,4-thiazinane (PubChem CID 123879888) has the molecular formula C9H20N2O3S2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 1,4-dimethyl-1-(3-nitrososulfanylpropylperoxy)-1,4-thiazinane.

Molecular Properties

Compound Name1,4-dimethyl-1-(3-nitrososulfanylpropylperoxy)-1,4-thiazinane
PubChem CID123879888
Molecular FormulaC9H20N2O3S2
Molecular Weight268.40 g/mol
Exact Mass268.09
IUPAC Name1,4-dimethyl-1-(3-nitrososulfanylpropylperoxy)-1,4-thiazinane
SMILESCN1CCS(C)(OOCCCSN=O)CC1
InChIInChI=1S/C9H20N2O3S2/c1-11-4-8-16(2,9-5-11)14-13-6-3-7-15-10-12/h3-9H2,1-2H3
InChIKeyTVBCJRHVFYZBSB-UHFFFAOYSA-N
XLogP2.03
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,4-dimethyl-1-(3-nitrososulfanylpropylperoxy)-1,4-thiazinane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4,7-trimethyl-10-[2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)ethyl]-1,4,7,10-tetrazacyclododecane
CID 21130153
1-[2-(2-methoxyethyldisulfanyl)ethyl]-4-methylpiperazine
CID 134517104
1-methyl-4-(2-nitrosopropan-2-yl)piperidine
CID 170382525
methanamine;2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]propoxy]acetaldehyde
CID 171070563
1-[4-(4-bromophenoxy)butyl]-4-methylpiperazine
CID 2267460
N-[2-[2-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]acetamide
CID 164557571
3-(2-oxopyrrolidin-1-yl)propyl acetate
CID 71390643
1,4-dimethylpiperazine;ethane
CID 91292414
2-[4-(4-methylsulfanylbutyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 103090493
2-hydroperoxyperoxy-1-(4-methylpiperazin-1-yl)ethanone
CID 58602972
1-[2-[2-(2,3-dichlorophenoxy)ethoxy]ethyl]-4-methylpiperazine
CID 2270787
1,4-bis(2-methoxyethoxy)butane;1,4-bis(2-methoxyethyl)piperazine;1,4-dimethylpiperazine;1-(4-methoxybutyl)-4-methylpiperazine;1-[2-(2-methoxyethoxy)ethyl]-4-methylpiperazine;1-[3-(2-methoxyethoxy)propyl]-4-methylpiperazine;1-(2-methoxyethyl)-4-methylpiperazine;bis(1-(6-methoxyhexyl)-4-methylpiperazine);1-methoxy-5-(4-methoxybutoxy)pentane;1-methoxy-4-[2-(2-methoxyethoxy)ethoxy]butane;1-methoxy-7-(2-methoxyethoxy)heptane;1-methoxy-6-(3-methoxypropoxy)hexane;1-[2-(3-methoxypropoxy)ethyl]-4-methylpiperazine;1-(3-methoxypropyl)-4-methylpiperazine;1-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]piperazine
CID 158374038

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-1-(3-nitrososulfanylpropylperoxy)-1,4-thiazinane?
The IUPAC name of 1,4-dimethyl-1-(3-nitrososulfanylpropylperoxy)-1,4-thiazinane (CID 123879888) is 1,4-dimethyl-1-(3-nitrososulfanylpropylperoxy)-1,4-thiazinane.
What is the SMILES notation for 1,4-dimethyl-1-(3-nitrososulfanylpropylperoxy)-1,4-thiazinane?
The canonical SMILES for 1,4-dimethyl-1-(3-nitrososulfanylpropylperoxy)-1,4-thiazinane is CN1CCS(C)(OOCCCSN=O)CC1.
What is the InChIKey of 1,4-dimethyl-1-(3-nitrososulfanylpropylperoxy)-1,4-thiazinane?
The InChIKey is TVBCJRHVFYZBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O3S2/c1-11-4-8-16(2,9-5-11)14-13-6-3-7-15-10-12/h3-9H2,1-2H3.
What are the key properties of 1,4-dimethyl-1-(3-nitrososulfanylpropylperoxy)-1,4-thiazinane?
1,4-dimethyl-1-(3-nitrososulfanylpropylperoxy)-1,4-thiazinane has a molecular weight of 268.40 g/mol, XLogP of 2.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-1-(3-nitrososulfanylpropylperoxy)-1,4-thiazinane is sourced from PubChem (CID 123879888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).