2-[4-(1,1-dioxothiazinan-2-yl)phenyl]ethanamine

C12H18N2O2S — CID 82513963

IUPAC2-[4-(1,1-dioxothiazinan-2-yl)phenyl]ethanamine
SMILESNCCc1ccc(N2CCCCS2(=O)=O)cc1
InChIInChI=1S/C12H18N2O2S/c13-8-7-11-3-5-12(6-4-11)14-9-1-2-10-17(14,15)16/h3-6H,1-2,7-10,13H2
InChIKeyLPKONGBFXCMIAJ-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.12
Rot. Bonds3

About 2-[4-(1,1-dioxothiazinan-2-yl)phenyl]ethanamine

2-[4-(1,1-dioxothiazinan-2-yl)phenyl]ethanamine (PubChem CID 82513963) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-[4-(1,1-dioxothiazinan-2-yl)phenyl]ethanamine.

Molecular Properties

Compound Name2-[4-(1,1-dioxothiazinan-2-yl)phenyl]ethanamine
PubChem CID82513963
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name2-[4-(1,1-dioxothiazinan-2-yl)phenyl]ethanamine
SMILESNCCc1ccc(N2CCCCS2(=O)=O)cc1
InChIInChI=1S/C12H18N2O2S/c13-8-7-11-3-5-12(6-4-11)14-9-1-2-10-17(14,15)16/h3-6H,1-2,7-10,13H2
InChIKeyLPKONGBFXCMIAJ-UHFFFAOYSA-N
XLogP1.12
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-dioxothiazinan-2-yl)phenyl]ethanamine?
The IUPAC name of 2-[4-(1,1-dioxothiazinan-2-yl)phenyl]ethanamine (CID 82513963) is 2-[4-(1,1-dioxothiazinan-2-yl)phenyl]ethanamine.
What is the SMILES notation for 2-[4-(1,1-dioxothiazinan-2-yl)phenyl]ethanamine?
The canonical SMILES for 2-[4-(1,1-dioxothiazinan-2-yl)phenyl]ethanamine is NCCc1ccc(N2CCCCS2(=O)=O)cc1.
What is the InChIKey of 2-[4-(1,1-dioxothiazinan-2-yl)phenyl]ethanamine?
The InChIKey is LPKONGBFXCMIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c13-8-7-11-3-5-12(6-4-11)14-9-1-2-10-17(14,15)16/h3-6H,1-2,7-10,13H2.
What are the key properties of 2-[4-(1,1-dioxothiazinan-2-yl)phenyl]ethanamine?
2-[4-(1,1-dioxothiazinan-2-yl)phenyl]ethanamine has a molecular weight of 254.35 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-dioxothiazinan-2-yl)phenyl]ethanamine is sourced from PubChem (CID 82513963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).