amino-[6-(1,3-dioxan-2-yl)-2-methyl-3-phenylhexan-2-yl]-oxidosulfanium

C17H27NO3S — CID 175757038

IUPACamino-[6-(1,3-dioxan-2-yl)-2-methyl-3-phenylhexan-2-yl]-oxidosulfanium
SMILESCC(C)(C(CCCC1OCCCO1)c1ccccc1)[S+](N)[O-]
InChIInChI=1S/C17H27NO3S/c1-17(2,22(18)19)15(14-8-4-3-5-9-14)10-6-11-16-20-12-7-13-21-16/h3-5,8-9,15-16H,6-7,10-13,18H2,1-2H3
InChIKeyOOKZSGFDYOAZKL-UHFFFAOYSA-N
MW325.47 g/mol
LogP3.10
Rot. Bonds7

About amino-[6-(1,3-dioxan-2-yl)-2-methyl-3-phenylhexan-2-yl]-oxidosulfanium

amino-[6-(1,3-dioxan-2-yl)-2-methyl-3-phenylhexan-2-yl]-oxidosulfanium (PubChem CID 175757038) has the molecular formula C17H27NO3S and a molecular weight of 325.47 g/mol. Its IUPAC name is amino-[6-(1,3-dioxan-2-yl)-2-methyl-3-phenylhexan-2-yl]-oxidosulfanium.

Molecular Properties

Compound Nameamino-[6-(1,3-dioxan-2-yl)-2-methyl-3-phenylhexan-2-yl]-oxidosulfanium
PubChem CID175757038
Molecular FormulaC17H27NO3S
Molecular Weight325.47 g/mol
Exact Mass325.17
IUPAC Nameamino-[6-(1,3-dioxan-2-yl)-2-methyl-3-phenylhexan-2-yl]-oxidosulfanium
SMILESCC(C)(C(CCCC1OCCCO1)c1ccccc1)[S+](N)[O-]
InChIInChI=1S/C17H27NO3S/c1-17(2,22(18)19)15(14-8-4-3-5-9-14)10-6-11-16-20-12-7-13-21-16/h3-5,8-9,15-16H,6-7,10-13,18H2,1-2H3
InChIKeyOOKZSGFDYOAZKL-UHFFFAOYSA-N
XLogP3.10
TPSA67.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of amino-[6-(1,3-dioxan-2-yl)-2-methyl-3-phenylhexan-2-yl]-oxidosulfanium?
The IUPAC name of amino-[6-(1,3-dioxan-2-yl)-2-methyl-3-phenylhexan-2-yl]-oxidosulfanium (CID 175757038) is amino-[6-(1,3-dioxan-2-yl)-2-methyl-3-phenylhexan-2-yl]-oxidosulfanium.
What is the SMILES notation for amino-[6-(1,3-dioxan-2-yl)-2-methyl-3-phenylhexan-2-yl]-oxidosulfanium?
The canonical SMILES for amino-[6-(1,3-dioxan-2-yl)-2-methyl-3-phenylhexan-2-yl]-oxidosulfanium is CC(C)(C(CCCC1OCCCO1)c1ccccc1)[S+](N)[O-].
What is the InChIKey of amino-[6-(1,3-dioxan-2-yl)-2-methyl-3-phenylhexan-2-yl]-oxidosulfanium?
The InChIKey is OOKZSGFDYOAZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3S/c1-17(2,22(18)19)15(14-8-4-3-5-9-14)10-6-11-16-20-12-7-13-21-16/h3-5,8-9,15-16H,6-7,10-13,18H2,1-2H3.
What are the key properties of amino-[6-(1,3-dioxan-2-yl)-2-methyl-3-phenylhexan-2-yl]-oxidosulfanium?
amino-[6-(1,3-dioxan-2-yl)-2-methyl-3-phenylhexan-2-yl]-oxidosulfanium has a molecular weight of 325.47 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[6-(1,3-dioxan-2-yl)-2-methyl-3-phenylhexan-2-yl]-oxidosulfanium is sourced from PubChem (CID 175757038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).