2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methyl-N-propylbutan-1-amine

C12H26N2O2S — CID 62432349

IUPAC2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methyl-N-propylbutan-1-amine
SMILESCCCNCC(C(C)C)N1CCS(=O)(=O)CC1
InChIInChI=1S/C12H26N2O2S/c1-4-5-13-10-12(11(2)3)14-6-8-17(15,16)9-7-14/h11-13H,4-10H2,1-3H3
InChIKeyJTZKLVSQENEMQC-UHFFFAOYSA-N
MW262.42 g/mol
LogP0.74
Rot. Bonds6

About 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methyl-N-propylbutan-1-amine

2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methyl-N-propylbutan-1-amine (PubChem CID 62432349) has the molecular formula C12H26N2O2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methyl-N-propylbutan-1-amine
PubChem CID62432349
Molecular FormulaC12H26N2O2S
Molecular Weight262.42 g/mol
Exact Mass262.17
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methyl-N-propylbutan-1-amine
SMILESCCCNCC(C(C)C)N1CCS(=O)(=O)CC1
InChIInChI=1S/C12H26N2O2S/c1-4-5-13-10-12(11(2)3)14-6-8-17(15,16)9-7-14/h11-13H,4-10H2,1-3H3
InChIKeyJTZKLVSQENEMQC-UHFFFAOYSA-N
XLogP0.74
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 50.74
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-1,4-thiazinan-4-yl)-3-methyl-N-propan-2-ylbutan-1-amine
CID 62432350
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]pentan-1-amine
CID 62568280
3-methyl-2-(4-methylpiperazin-1-yl)-N-pentylbutan-1-amine
CID 61241600
3-methyl-N-propyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-amine
CID 62967246
3-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-propylbutan-1-amine
CID 79170163
3-(1,1-dioxo-1,4-thiazepan-4-yl)-N-propylbutan-1-amine
CID 114083772
2-(3,4-dimethylpiperazin-1-yl)-3-methyl-N-propylbutan-1-amine
CID 63621134
2-ethyl-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]butan-1-amine
CID 60761134
N-ethyl-3-methyl-2-pyrrolidin-1-ylbutan-1-amine
CID 43207839
3-methyl-N-propyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butan-1-amine
CID 63167252
3-methyl-N-(3-methylbutyl)-2-pyrrolidin-1-ylbutan-1-amine
CID 43207801
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-methylpropan-1-amine
CID 62433248

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methyl-N-propylbutan-1-amine?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methyl-N-propylbutan-1-amine (CID 62432349) is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methyl-N-propylbutan-1-amine.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methyl-N-propylbutan-1-amine?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methyl-N-propylbutan-1-amine is CCCNCC(C(C)C)N1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methyl-N-propylbutan-1-amine?
The InChIKey is JTZKLVSQENEMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O2S/c1-4-5-13-10-12(11(2)3)14-6-8-17(15,16)9-7-14/h11-13H,4-10H2,1-3H3.
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methyl-N-propylbutan-1-amine?
2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methyl-N-propylbutan-1-amine has a molecular weight of 262.42 g/mol, XLogP of 0.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methyl-N-propylbutan-1-amine is sourced from PubChem (CID 62432349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).