3-ethylhexan-3-yl-methylidene-sulfanylazanium

C9H20NS+ — CID 123587175

IUPAC3-ethylhexan-3-yl-methylidene-sulfanylazanium
SMILESC=[N+](S)C(CC)(CC)CCC
InChIInChI=1S/C9H20NS/c1-5-8-9(6-2,7-3)10(4)11/h11H,4-8H2,1-3H3/q+1
InChIKeyNXMITEHLFNWDGN-UHFFFAOYSA-N
MW174.33 g/mol
LogP2.90
Rot. Bonds5

About 3-ethylhexan-3-yl-methylidene-sulfanylazanium

3-ethylhexan-3-yl-methylidene-sulfanylazanium (PubChem CID 123587175) has the molecular formula C9H20NS+ and a molecular weight of 174.33 g/mol. Its IUPAC name is 3-ethylhexan-3-yl-methylidene-sulfanylazanium.

Molecular Properties

Compound Name3-ethylhexan-3-yl-methylidene-sulfanylazanium
PubChem CID123587175
Molecular FormulaC9H20NS+
Molecular Weight174.33 g/mol
Exact Mass174.13
IUPAC Name3-ethylhexan-3-yl-methylidene-sulfanylazanium
SMILESC=[N+](S)C(CC)(CC)CCC
InChIInChI=1S/C9H20NS/c1-5-8-9(6-2,7-3)10(4)11/h11H,4-8H2,1-3H3/q+1
InChIKeyNXMITEHLFNWDGN-UHFFFAOYSA-N
XLogP2.90
TPSA3.01 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.33
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethylhexan-3-yl-methylidene-sulfanylazanium?
The IUPAC name of 3-ethylhexan-3-yl-methylidene-sulfanylazanium (CID 123587175) is 3-ethylhexan-3-yl-methylidene-sulfanylazanium.
What is the SMILES notation for 3-ethylhexan-3-yl-methylidene-sulfanylazanium?
The canonical SMILES for 3-ethylhexan-3-yl-methylidene-sulfanylazanium is C=[N+](S)C(CC)(CC)CCC.
What is the InChIKey of 3-ethylhexan-3-yl-methylidene-sulfanylazanium?
The InChIKey is NXMITEHLFNWDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20NS/c1-5-8-9(6-2,7-3)10(4)11/h11H,4-8H2,1-3H3/q+1.
What are the key properties of 3-ethylhexan-3-yl-methylidene-sulfanylazanium?
3-ethylhexan-3-yl-methylidene-sulfanylazanium has a molecular weight of 174.33 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylhexan-3-yl-methylidene-sulfanylazanium is sourced from PubChem (CID 123587175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).