[amino(methylsulfanyl)methylidene]-(2,2-diethoxyethyl)azanium

C8H19N2O2S+ — CID 23301865

IUPAC[amino(methylsulfanyl)methylidene]-(2,2-diethoxyethyl)azanium
SMILESCCOC(C/[NH+]=C(/N)SC)OCC
InChIInChI=1S/C8H18N2O2S/c1-4-11-7(12-5-2)6-10-8(9)13-3/h7H,4-6H2,1-3H3,(H2,9,10)/p+1
InChIKeyXKEQEORFWSBJHY-UHFFFAOYSA-O
MW207.32 g/mol
LogP-0.86
Rot. Bonds6

About [amino(methylsulfanyl)methylidene]-(2,2-diethoxyethyl)azanium

[amino(methylsulfanyl)methylidene]-(2,2-diethoxyethyl)azanium (PubChem CID 23301865) has the molecular formula C8H19N2O2S+ and a molecular weight of 207.32 g/mol. Its IUPAC name is [amino(methylsulfanyl)methylidene]-(2,2-diethoxyethyl)azanium.

Molecular Properties

Compound Name[amino(methylsulfanyl)methylidene]-(2,2-diethoxyethyl)azanium
PubChem CID23301865
Molecular FormulaC8H19N2O2S+
Molecular Weight207.32 g/mol
Exact Mass207.12
IUPAC Name[amino(methylsulfanyl)methylidene]-(2,2-diethoxyethyl)azanium
SMILESCCOC(C/[NH+]=C(/N)SC)OCC
InChIInChI=1S/C8H18N2O2S/c1-4-11-7(12-5-2)6-10-8(9)13-3/h7H,4-6H2,1-3H3,(H2,9,10)/p+1
InChIKeyXKEQEORFWSBJHY-UHFFFAOYSA-O
XLogP-0.86
TPSA58.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [amino(methylsulfanyl)methylidene]-(2,2-diethoxyethyl)azanium?
The IUPAC name of [amino(methylsulfanyl)methylidene]-(2,2-diethoxyethyl)azanium (CID 23301865) is [amino(methylsulfanyl)methylidene]-(2,2-diethoxyethyl)azanium.
What is the SMILES notation for [amino(methylsulfanyl)methylidene]-(2,2-diethoxyethyl)azanium?
The canonical SMILES for [amino(methylsulfanyl)methylidene]-(2,2-diethoxyethyl)azanium is CCOC(C/[NH+]=C(/N)SC)OCC.
What is the InChIKey of [amino(methylsulfanyl)methylidene]-(2,2-diethoxyethyl)azanium?
The InChIKey is XKEQEORFWSBJHY-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H18N2O2S/c1-4-11-7(12-5-2)6-10-8(9)13-3/h7H,4-6H2,1-3H3,(H2,9,10)/p+1.
What are the key properties of [amino(methylsulfanyl)methylidene]-(2,2-diethoxyethyl)azanium?
[amino(methylsulfanyl)methylidene]-(2,2-diethoxyethyl)azanium has a molecular weight of 207.32 g/mol, XLogP of -0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [amino(methylsulfanyl)methylidene]-(2,2-diethoxyethyl)azanium is sourced from PubChem (CID 23301865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).