amino-[4-(2-chloro-5-methyl-4-pyridinyl)-2-methylhex-3-en-2-yl]-oxidosulfanium

C13H19ClN2OS — CID 175994585

IUPACamino-[4-(2-chloro-5-methyl-4-pyridinyl)-2-methylhex-3-en-2-yl]-oxidosulfanium
SMILESCCC(=CC(C)(C)[S+](N)[O-])c1cc(Cl)ncc1C
InChIInChI=1S/C13H19ClN2OS/c1-5-10(7-13(3,4)18(15)17)11-6-12(14)16-8-9(11)2/h6-8H,5,15H2,1-4H3
InChIKeyOFONHGAUKWVLST-UHFFFAOYSA-N
MW286.83 g/mol
LogP3.24
Rot. Bonds4

About amino-[4-(2-chloro-5-methyl-4-pyridinyl)-2-methylhex-3-en-2-yl]-oxidosulfanium

amino-[4-(2-chloro-5-methyl-4-pyridinyl)-2-methylhex-3-en-2-yl]-oxidosulfanium (PubChem CID 175994585) has the molecular formula C13H19ClN2OS and a molecular weight of 286.83 g/mol. Its IUPAC name is amino-[4-(2-chloro-5-methyl-4-pyridinyl)-2-methylhex-3-en-2-yl]-oxidosulfanium.

Molecular Properties

Compound Nameamino-[4-(2-chloro-5-methyl-4-pyridinyl)-2-methylhex-3-en-2-yl]-oxidosulfanium
PubChem CID175994585
Molecular FormulaC13H19ClN2OS
Molecular Weight286.83 g/mol
Exact Mass286.09
IUPAC Nameamino-[4-(2-chloro-5-methyl-4-pyridinyl)-2-methylhex-3-en-2-yl]-oxidosulfanium
SMILESCCC(=CC(C)(C)[S+](N)[O-])c1cc(Cl)ncc1C
InChIInChI=1S/C13H19ClN2OS/c1-5-10(7-13(3,4)18(15)17)11-6-12(14)16-8-9(11)2/h6-8H,5,15H2,1-4H3
InChIKeyOFONHGAUKWVLST-UHFFFAOYSA-N
XLogP3.24
TPSA61.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.83
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino-[4-(2-chloro-5-methyl-4-pyridinyl)-2-methylhex-3-en-2-yl]-oxidosulfanium?
The IUPAC name of amino-[4-(2-chloro-5-methyl-4-pyridinyl)-2-methylhex-3-en-2-yl]-oxidosulfanium (CID 175994585) is amino-[4-(2-chloro-5-methyl-4-pyridinyl)-2-methylhex-3-en-2-yl]-oxidosulfanium.
What is the SMILES notation for amino-[4-(2-chloro-5-methyl-4-pyridinyl)-2-methylhex-3-en-2-yl]-oxidosulfanium?
The canonical SMILES for amino-[4-(2-chloro-5-methyl-4-pyridinyl)-2-methylhex-3-en-2-yl]-oxidosulfanium is CCC(=CC(C)(C)[S+](N)[O-])c1cc(Cl)ncc1C.
What is the InChIKey of amino-[4-(2-chloro-5-methyl-4-pyridinyl)-2-methylhex-3-en-2-yl]-oxidosulfanium?
The InChIKey is OFONHGAUKWVLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2OS/c1-5-10(7-13(3,4)18(15)17)11-6-12(14)16-8-9(11)2/h6-8H,5,15H2,1-4H3.
What are the key properties of amino-[4-(2-chloro-5-methyl-4-pyridinyl)-2-methylhex-3-en-2-yl]-oxidosulfanium?
amino-[4-(2-chloro-5-methyl-4-pyridinyl)-2-methylhex-3-en-2-yl]-oxidosulfanium has a molecular weight of 286.83 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[4-(2-chloro-5-methyl-4-pyridinyl)-2-methylhex-3-en-2-yl]-oxidosulfanium is sourced from PubChem (CID 175994585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).