triethyl(propan-2-ylsulfanylmethyl)azanium iodide

C10H24INS — CID 3026723

IUPACtriethyl(propan-2-ylsulfanylmethyl)azanium iodide
SMILESCC[N+](CC)(CC)CSC(C)C.[I-]
InChIInChI=1S/C10H24NS.HI/c1-6-11(7-2,8-3)9-12-10(4)5;/h10H,6-9H2,1-5H3;1H/q+1;/p-1
InChIKeyXDPPCZWIMLICBN-UHFFFAOYSA-M
MW317.28 g/mol
LogP-0.03
Rot. Bonds6

About triethyl(propan-2-ylsulfanylmethyl)azanium iodide

triethyl(propan-2-ylsulfanylmethyl)azanium iodide (PubChem CID 3026723) has the molecular formula C10H24INS and a molecular weight of 317.28 g/mol. Its IUPAC name is triethyl(propan-2-ylsulfanylmethyl)azanium iodide.

Molecular Properties

Compound Nametriethyl(propan-2-ylsulfanylmethyl)azanium iodide
PubChem CID3026723
Molecular FormulaC10H24INS
Molecular Weight317.28 g/mol
Exact Mass317.07
IUPAC Nametriethyl(propan-2-ylsulfanylmethyl)azanium iodide
SMILESCC[N+](CC)(CC)CSC(C)C.[I-]
InChIInChI=1S/C10H24NS.HI/c1-6-11(7-2,8-3)9-12-10(4)5;/h10H,6-9H2,1-5H3;1H/q+1;/p-1
InChIKeyXDPPCZWIMLICBN-UHFFFAOYSA-M
XLogP-0.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.28
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of triethyl(propan-2-ylsulfanylmethyl)azanium iodide?
The IUPAC name of triethyl(propan-2-ylsulfanylmethyl)azanium iodide (CID 3026723) is triethyl(propan-2-ylsulfanylmethyl)azanium iodide.
What is the SMILES notation for triethyl(propan-2-ylsulfanylmethyl)azanium iodide?
The canonical SMILES for triethyl(propan-2-ylsulfanylmethyl)azanium iodide is CC[N+](CC)(CC)CSC(C)C.[I-].
What is the InChIKey of triethyl(propan-2-ylsulfanylmethyl)azanium iodide?
The InChIKey is XDPPCZWIMLICBN-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H24NS.HI/c1-6-11(7-2,8-3)9-12-10(4)5;/h10H,6-9H2,1-5H3;1H/q+1;/p-1.
What are the key properties of triethyl(propan-2-ylsulfanylmethyl)azanium iodide?
triethyl(propan-2-ylsulfanylmethyl)azanium iodide has a molecular weight of 317.28 g/mol, XLogP of -0.03, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl(propan-2-ylsulfanylmethyl)azanium iodide is sourced from PubChem (CID 3026723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).