2-[2-(1,1-dioxothietan-3-yl)ethyl]guanidine;hydroiodide

C6H14IN3O2S — CID 130626079

IUPAC2-[2-(1,1-dioxothietan-3-yl)ethyl]guanidine;hydroiodide
SMILESI.NC(N)=NCCC1CS(=O)(=O)C1
InChIInChI=1S/C6H13N3O2S.HI/c7-6(8)9-2-1-5-3-12(10,11)4-5;/h5H,1-4H2,(H4,7,8,9);1H
InChIKeyXMCKPQPOKJFHOG-UHFFFAOYSA-N
MW319.17 g/mol
LogP-0.69
Rot. Bonds3

About 2-[2-(1,1-dioxothietan-3-yl)ethyl]guanidine;hydroiodide

2-[2-(1,1-dioxothietan-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 130626079) has the molecular formula C6H14IN3O2S and a molecular weight of 319.17 g/mol. Its IUPAC name is 2-[2-(1,1-dioxothietan-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(1,1-dioxothietan-3-yl)ethyl]guanidine;hydroiodide
PubChem CID130626079
Molecular FormulaC6H14IN3O2S
Molecular Weight319.17 g/mol
Exact Mass318.99
IUPAC Name2-[2-(1,1-dioxothietan-3-yl)ethyl]guanidine;hydroiodide
SMILESI.NC(N)=NCCC1CS(=O)(=O)C1
InChIInChI=1S/C6H13N3O2S.HI/c7-6(8)9-2-1-5-3-12(10,11)4-5;/h5H,1-4H2,(H4,7,8,9);1H
InChIKeyXMCKPQPOKJFHOG-UHFFFAOYSA-N
XLogP-0.69
TPSA98.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.17
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1-dioxothietan-3-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(1,1-dioxothietan-3-yl)ethyl]guanidine;hydroiodide (CID 130626079) is 2-[2-(1,1-dioxothietan-3-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(1,1-dioxothietan-3-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(1,1-dioxothietan-3-yl)ethyl]guanidine;hydroiodide is I.NC(N)=NCCC1CS(=O)(=O)C1.
What is the InChIKey of 2-[2-(1,1-dioxothietan-3-yl)ethyl]guanidine;hydroiodide?
The InChIKey is XMCKPQPOKJFHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O2S.HI/c7-6(8)9-2-1-5-3-12(10,11)4-5;/h5H,1-4H2,(H4,7,8,9);1H.
What are the key properties of 2-[2-(1,1-dioxothietan-3-yl)ethyl]guanidine;hydroiodide?
2-[2-(1,1-dioxothietan-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 319.17 g/mol, XLogP of -0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,1-dioxothietan-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 130626079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).