1-[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine

C11H21N5O3S — CID 103086214

IUPAC1-[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine
SMILESCOCCNC(C)c1nnnn1C1CCCS(=O)(=O)C1
InChIInChI=1S/C11H21N5O3S/c1-9(12-5-6-19-2)11-13-14-15-16(11)10-4-3-7-20(17,18)8-10/h9-10,12H,3-8H2,1-2H3
InChIKeyCRENYNDYGPZTSD-UHFFFAOYSA-N
MW303.39 g/mol
LogP-0.28
Rot. Bonds6

About 1-[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine

1-[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine (PubChem CID 103086214) has the molecular formula C11H21N5O3S and a molecular weight of 303.39 g/mol. Its IUPAC name is 1-[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine.

Molecular Properties

Compound Name1-[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine
PubChem CID103086214
Molecular FormulaC11H21N5O3S
Molecular Weight303.39 g/mol
Exact Mass303.14
IUPAC Name1-[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine
SMILESCOCCNC(C)c1nnnn1C1CCCS(=O)(=O)C1
InChIInChI=1S/C11H21N5O3S/c1-9(12-5-6-19-2)11-13-14-15-16(11)10-4-3-7-20(17,18)8-10/h9-10,12H,3-8H2,1-2H3
InChIKeyCRENYNDYGPZTSD-UHFFFAOYSA-N
XLogP-0.28
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-1-[1-(thian-4-yl)tetrazol-5-yl]ethanamine
CID 103087012
1-[1-(2-methoxycyclopentyl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine
CID 103085603
N-(2-methoxyethyl)-1-[1-(2,2,3,3-tetramethylcyclopropyl)tetrazol-5-yl]ethanamine
CID 103086509
N-[[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]methyl]propan-1-amine
CID 63918280
N-[[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]methyl]-2-methylpropan-2-amine
CID 63917892
1-(1-ethyltetrazol-5-yl)-N-(2-methoxyethyl)ethanamine
CID 103085409
N-[1-[1-(4-propylcyclohexyl)tetrazol-5-yl]ethyl]propan-1-amine
CID 103085850
1-(1-cyclopentyltetrazol-5-yl)-N-methylethanamine
CID 103085419
N-[1-[1-(3-methylcyclobutyl)tetrazol-5-yl]ethyl]propan-1-amine
CID 103086859
N-[1-[1-(3-methylsulfanylcyclopentyl)tetrazol-5-yl]ethyl]propan-1-amine
CID 114122719
N-[1-(1-cyclopropyltetrazol-5-yl)ethyl]-2,2-dimethylbutanamide
CID 86807912
N-(2-methoxyethyl)-1-[1-[2-(3-methylcyclohexyl)ethyl]tetrazol-5-yl]ethanamine
CID 103086270

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine?
The IUPAC name of 1-[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine (CID 103086214) is 1-[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine.
What is the SMILES notation for 1-[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine?
The canonical SMILES for 1-[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine is COCCNC(C)c1nnnn1C1CCCS(=O)(=O)C1.
What is the InChIKey of 1-[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine?
The InChIKey is CRENYNDYGPZTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5O3S/c1-9(12-5-6-19-2)11-13-14-15-16(11)10-4-3-7-20(17,18)8-10/h9-10,12H,3-8H2,1-2H3.
What are the key properties of 1-[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine?
1-[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine has a molecular weight of 303.39 g/mol, XLogP of -0.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine is sourced from PubChem (CID 103086214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).