[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methanamine;hydrochloride

C11H17ClN2O2S — CID 122164101

IUPAC[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methanamine;hydrochloride
SMILESCl.NCc1ccc(N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C11H16N2O2S.ClH/c12-9-10-1-3-11(4-2-10)13-5-7-16(14,15)8-6-13;/h1-4H,5-9,12H2;1H
InChIKeyCABCURANBMQNJG-UHFFFAOYSA-N
MW276.79 g/mol
LogP0.80
Rot. Bonds2

About [4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methanamine;hydrochloride

[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methanamine;hydrochloride (PubChem CID 122164101) has the molecular formula C11H17ClN2O2S and a molecular weight of 276.79 g/mol. Its IUPAC name is [4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methanamine;hydrochloride.

Molecular Properties

Compound Name[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methanamine;hydrochloride
PubChem CID122164101
Molecular FormulaC11H17ClN2O2S
Molecular Weight276.79 g/mol
Exact Mass276.07
IUPAC Name[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methanamine;hydrochloride
SMILESCl.NCc1ccc(N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C11H16N2O2S.ClH/c12-9-10-1-3-11(4-2-10)13-5-7-16(14,15)8-6-13;/h1-4H,5-9,12H2;1H
InChIKeyCABCURANBMQNJG-UHFFFAOYSA-N
XLogP0.80
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.79
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methanamine;hydrochloride?
The IUPAC name of [4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methanamine;hydrochloride (CID 122164101) is [4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methanamine;hydrochloride.
What is the SMILES notation for [4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methanamine;hydrochloride?
The canonical SMILES for [4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methanamine;hydrochloride is Cl.NCc1ccc(N2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of [4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methanamine;hydrochloride?
The InChIKey is CABCURANBMQNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S.ClH/c12-9-10-1-3-11(4-2-10)13-5-7-16(14,15)8-6-13;/h1-4H,5-9,12H2;1H.
What are the key properties of [4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methanamine;hydrochloride?
[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methanamine;hydrochloride has a molecular weight of 276.79 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methanamine;hydrochloride is sourced from PubChem (CID 122164101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).