3,3-dicyanopropyl(dimethyl)sulfanium iodide

C7H11IN2S — CID 131850870

IUPAC3,3-dicyanopropyl(dimethyl)sulfanium iodide
SMILESC[S+](C)CCC(C#N)C#N.[I-]
InChIInChI=1S/C7H11N2S.HI/c1-10(2)4-3-7(5-8)6-9;/h7H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKeyNFMCNNOOSYRXCU-UHFFFAOYSA-M
MW282.15 g/mol
LogP-2.08
Rot. Bonds3

About 3,3-dicyanopropyl(dimethyl)sulfanium iodide

3,3-dicyanopropyl(dimethyl)sulfanium iodide (PubChem CID 131850870) has the molecular formula C7H11IN2S and a molecular weight of 282.15 g/mol. Its IUPAC name is 3,3-dicyanopropyl(dimethyl)sulfanium iodide.

Molecular Properties

Compound Name3,3-dicyanopropyl(dimethyl)sulfanium iodide
PubChem CID131850870
Molecular FormulaC7H11IN2S
Molecular Weight282.15 g/mol
Exact Mass281.97
IUPAC Name3,3-dicyanopropyl(dimethyl)sulfanium iodide
SMILESC[S+](C)CCC(C#N)C#N.[I-]
InChIInChI=1S/C7H11N2S.HI/c1-10(2)4-3-7(5-8)6-9;/h7H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKeyNFMCNNOOSYRXCU-UHFFFAOYSA-M
XLogP-2.08
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.15
LogP ≤ 5-2.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dicyanopropyl(dimethyl)sulfanium iodide?
The IUPAC name of 3,3-dicyanopropyl(dimethyl)sulfanium iodide (CID 131850870) is 3,3-dicyanopropyl(dimethyl)sulfanium iodide.
What is the SMILES notation for 3,3-dicyanopropyl(dimethyl)sulfanium iodide?
The canonical SMILES for 3,3-dicyanopropyl(dimethyl)sulfanium iodide is C[S+](C)CCC(C#N)C#N.[I-].
What is the InChIKey of 3,3-dicyanopropyl(dimethyl)sulfanium iodide?
The InChIKey is NFMCNNOOSYRXCU-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H11N2S.HI/c1-10(2)4-3-7(5-8)6-9;/h7H,3-4H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3,3-dicyanopropyl(dimethyl)sulfanium iodide?
3,3-dicyanopropyl(dimethyl)sulfanium iodide has a molecular weight of 282.15 g/mol, XLogP of -2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dicyanopropyl(dimethyl)sulfanium iodide is sourced from PubChem (CID 131850870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).