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

C8H19ClN2O2S — CID 18975863

IUPAC[amino(methylsulfanyl)methylidene]-(2,2-diethoxyethyl)azanium chloride
SMILESCCOC(C/[NH+]=C(/N)SC)OCC.[Cl-]
InChIInChI=1S/C8H18N2O2S.ClH/c1-4-11-7(12-5-2)6-10-8(9)13-3;/h7H,4-6H2,1-3H3,(H2,9,10);1H
InChIKeyILYVTCNITXHPPC-UHFFFAOYSA-N
MW242.77 g/mol
LogP-3.85
Rot. Bonds6

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

[amino(methylsulfanyl)methylidene]-(2,2-diethoxyethyl)azanium chloride (PubChem CID 18975863) has the molecular formula C8H19ClN2O2S and a molecular weight of 242.77 g/mol. Its IUPAC name is [amino(methylsulfanyl)methylidene]-(2,2-diethoxyethyl)azanium chloride.

Molecular Properties

Compound Name[amino(methylsulfanyl)methylidene]-(2,2-diethoxyethyl)azanium chloride
PubChem CID18975863
Molecular FormulaC8H19ClN2O2S
Molecular Weight242.77 g/mol
Exact Mass242.09
IUPAC Name[amino(methylsulfanyl)methylidene]-(2,2-diethoxyethyl)azanium chloride
SMILESCCOC(C/[NH+]=C(/N)SC)OCC.[Cl-]
InChIInChI=1S/C8H18N2O2S.ClH/c1-4-11-7(12-5-2)6-10-8(9)13-3;/h7H,4-6H2,1-3H3,(H2,9,10);1H
InChIKeyILYVTCNITXHPPC-UHFFFAOYSA-N
XLogP-3.85
TPSA58.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.77
LogP ≤ 5-3.85
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 chloride?
The IUPAC name of [amino(methylsulfanyl)methylidene]-(2,2-diethoxyethyl)azanium chloride (CID 18975863) is [amino(methylsulfanyl)methylidene]-(2,2-diethoxyethyl)azanium chloride.
What is the SMILES notation for [amino(methylsulfanyl)methylidene]-(2,2-diethoxyethyl)azanium chloride?
The canonical SMILES for [amino(methylsulfanyl)methylidene]-(2,2-diethoxyethyl)azanium chloride is CCOC(C/[NH+]=C(/N)SC)OCC.[Cl-].
What is the InChIKey of [amino(methylsulfanyl)methylidene]-(2,2-diethoxyethyl)azanium chloride?
The InChIKey is ILYVTCNITXHPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2S.ClH/c1-4-11-7(12-5-2)6-10-8(9)13-3;/h7H,4-6H2,1-3H3,(H2,9,10);1H.
What are the key properties of [amino(methylsulfanyl)methylidene]-(2,2-diethoxyethyl)azanium chloride?
[amino(methylsulfanyl)methylidene]-(2,2-diethoxyethyl)azanium chloride has a molecular weight of 242.77 g/mol, XLogP of -3.85, 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 chloride is sourced from PubChem (CID 18975863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).