(1,1-dioxothiolan-2-yl)methyl-methanidylazanium

C6H13NO2S — CID 155624744

IUPAC(1,1-dioxothiolan-2-yl)methyl-methanidylazanium
SMILES[CH2-][NH2+]CC1CCCS1(=O)=O
InChIInChI=1S/C6H13NO2S/c1-7-5-6-3-2-4-10(6,8)9/h6H,1-5,7H2
InChIKeySJQXQPMHIIPNCK-UHFFFAOYSA-N
MW163.24 g/mol
LogP-1.08
Rot. Bonds2

About (1,1-dioxothiolan-2-yl)methyl-methanidylazanium

(1,1-dioxothiolan-2-yl)methyl-methanidylazanium (PubChem CID 155624744) has the molecular formula C6H13NO2S and a molecular weight of 163.24 g/mol. Its IUPAC name is (1,1-dioxothiolan-2-yl)methyl-methanidylazanium.

Molecular Properties

Compound Name(1,1-dioxothiolan-2-yl)methyl-methanidylazanium
PubChem CID155624744
Molecular FormulaC6H13NO2S
Molecular Weight163.24 g/mol
Exact Mass163.07
IUPAC Name(1,1-dioxothiolan-2-yl)methyl-methanidylazanium
SMILES[CH2-][NH2+]CC1CCCS1(=O)=O
InChIInChI=1S/C6H13NO2S/c1-7-5-6-3-2-4-10(6,8)9/h6H,1-5,7H2
InChIKeySJQXQPMHIIPNCK-UHFFFAOYSA-N
XLogP-1.08
TPSA50.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 5-1.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-2-yl)methyl-methanidylazanium?
The IUPAC name of (1,1-dioxothiolan-2-yl)methyl-methanidylazanium (CID 155624744) is (1,1-dioxothiolan-2-yl)methyl-methanidylazanium.
What is the SMILES notation for (1,1-dioxothiolan-2-yl)methyl-methanidylazanium?
The canonical SMILES for (1,1-dioxothiolan-2-yl)methyl-methanidylazanium is [CH2-][NH2+]CC1CCCS1(=O)=O.
What is the InChIKey of (1,1-dioxothiolan-2-yl)methyl-methanidylazanium?
The InChIKey is SJQXQPMHIIPNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2S/c1-7-5-6-3-2-4-10(6,8)9/h6H,1-5,7H2.
What are the key properties of (1,1-dioxothiolan-2-yl)methyl-methanidylazanium?
(1,1-dioxothiolan-2-yl)methyl-methanidylazanium has a molecular weight of 163.24 g/mol, XLogP of -1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-2-yl)methyl-methanidylazanium is sourced from PubChem (CID 155624744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).