2-(3-aminopropyl)-1,1-dioxothiazinan-3-one

C7H14N2O3S — CID 117029934

IUPAC2-(3-aminopropyl)-1,1-dioxothiazinan-3-one
SMILESNCCCN1C(=O)CCCS1(=O)=O
InChIInChI=1S/C7H14N2O3S/c8-4-2-5-9-7(10)3-1-6-13(9,11)12/h1-6,8H2
InChIKeyKBYGAVHCBXHJSO-UHFFFAOYSA-N
MW206.27 g/mol
LogP-0.71
Rot. Bonds3

About 2-(3-aminopropyl)-1,1-dioxothiazinan-3-one

2-(3-aminopropyl)-1,1-dioxothiazinan-3-one (PubChem CID 117029934) has the molecular formula C7H14N2O3S and a molecular weight of 206.27 g/mol. Its IUPAC name is 2-(3-aminopropyl)-1,1-dioxothiazinan-3-one.

Molecular Properties

Compound Name2-(3-aminopropyl)-1,1-dioxothiazinan-3-one
PubChem CID117029934
Molecular FormulaC7H14N2O3S
Molecular Weight206.27 g/mol
Exact Mass206.07
IUPAC Name2-(3-aminopropyl)-1,1-dioxothiazinan-3-one
SMILESNCCCN1C(=O)CCCS1(=O)=O
InChIInChI=1S/C7H14N2O3S/c8-4-2-5-9-7(10)3-1-6-13(9,11)12/h1-6,8H2
InChIKeyKBYGAVHCBXHJSO-UHFFFAOYSA-N
XLogP-0.71
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropyl)-1,1-dioxothiazinan-3-one?
The IUPAC name of 2-(3-aminopropyl)-1,1-dioxothiazinan-3-one (CID 117029934) is 2-(3-aminopropyl)-1,1-dioxothiazinan-3-one.
What is the SMILES notation for 2-(3-aminopropyl)-1,1-dioxothiazinan-3-one?
The canonical SMILES for 2-(3-aminopropyl)-1,1-dioxothiazinan-3-one is NCCCN1C(=O)CCCS1(=O)=O.
What is the InChIKey of 2-(3-aminopropyl)-1,1-dioxothiazinan-3-one?
The InChIKey is KBYGAVHCBXHJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O3S/c8-4-2-5-9-7(10)3-1-6-13(9,11)12/h1-6,8H2.
What are the key properties of 2-(3-aminopropyl)-1,1-dioxothiazinan-3-one?
2-(3-aminopropyl)-1,1-dioxothiazinan-3-one has a molecular weight of 206.27 g/mol, XLogP of -0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropyl)-1,1-dioxothiazinan-3-one is sourced from PubChem (CID 117029934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).