[amino-[bis(ethoxymethyl)-methyl-λ4-sulfanyl]methylidene]azanium iodide

C8H21IN2O2S — CID 159147985

IUPAC[amino-[bis(ethoxymethyl)-methyl-λ4-sulfanyl]methylidene]azanium iodide
SMILESCCOCS(C)(COCC)C(N)=[NH2+].[I-]
InChIInChI=1S/C8H20N2O2S.HI/c1-4-11-6-13(3,8(9)10)7-12-5-2;/h4-7H2,1-3H3,(H3,9,10);1H
InChIKeyKIXSJJDQZMSIBW-UHFFFAOYSA-N
MW336.24 g/mol
LogP-3.51
Rot. Bonds6

About [amino-[bis(ethoxymethyl)-methyl-λ4-sulfanyl]methylidene]azanium iodide

[amino-[bis(ethoxymethyl)-methyl-λ4-sulfanyl]methylidene]azanium iodide (PubChem CID 159147985) has the molecular formula C8H21IN2O2S and a molecular weight of 336.24 g/mol. Its IUPAC name is [amino-[bis(ethoxymethyl)-methyl-λ4-sulfanyl]methylidene]azanium iodide.

Molecular Properties

Compound Name[amino-[bis(ethoxymethyl)-methyl-λ4-sulfanyl]methylidene]azanium iodide
PubChem CID159147985
Molecular FormulaC8H21IN2O2S
Molecular Weight336.24 g/mol
Exact Mass336.04
IUPAC Name[amino-[bis(ethoxymethyl)-methyl-λ4-sulfanyl]methylidene]azanium iodide
SMILESCCOCS(C)(COCC)C(N)=[NH2+].[I-]
InChIInChI=1S/C8H20N2O2S.HI/c1-4-11-6-13(3,8(9)10)7-12-5-2;/h4-7H2,1-3H3,(H3,9,10);1H
InChIKeyKIXSJJDQZMSIBW-UHFFFAOYSA-N
XLogP-3.51
TPSA70.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 5-3.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 [amino-[bis(ethoxymethyl)-methyl-λ4-sulfanyl]methylidene]azanium iodide?
The IUPAC name of [amino-[bis(ethoxymethyl)-methyl-λ4-sulfanyl]methylidene]azanium iodide (CID 159147985) is [amino-[bis(ethoxymethyl)-methyl-λ4-sulfanyl]methylidene]azanium iodide.
What is the SMILES notation for [amino-[bis(ethoxymethyl)-methyl-λ4-sulfanyl]methylidene]azanium iodide?
The canonical SMILES for [amino-[bis(ethoxymethyl)-methyl-λ4-sulfanyl]methylidene]azanium iodide is CCOCS(C)(COCC)C(N)=[NH2+].[I-].
What is the InChIKey of [amino-[bis(ethoxymethyl)-methyl-λ4-sulfanyl]methylidene]azanium iodide?
The InChIKey is KIXSJJDQZMSIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N2O2S.HI/c1-4-11-6-13(3,8(9)10)7-12-5-2;/h4-7H2,1-3H3,(H3,9,10);1H.
What are the key properties of [amino-[bis(ethoxymethyl)-methyl-λ4-sulfanyl]methylidene]azanium iodide?
[amino-[bis(ethoxymethyl)-methyl-λ4-sulfanyl]methylidene]azanium iodide has a molecular weight of 336.24 g/mol, XLogP of -3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[bis(ethoxymethyl)-methyl-λ4-sulfanyl]methylidene]azanium iodide is sourced from PubChem (CID 159147985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).