tert-butyl-[[(1S)-1-(5-chloro-2-pyridinyl)ethyl]amino]-oxidosulfanium;tert-butyl-[(5-chloro-2-pyridinyl)methylideneamino]-oxidosulfanium;5-chloropyridine-2-carbaldehyde;(1S)-1-(5-chloro-2-pyridinyl)ethanamine

C34H43Cl4N7O3S2 — CID 165021623

IUPACtert-butyl-[[(1S)-1-(5-chloro-2-pyridinyl)ethyl]amino]-oxidosulfanium;tert-butyl-[(5-chloro-2-pyridinyl)methylideneamino]-oxidosulfanium;5-chloropyridine-2-carbaldehyde;(1S)-1-(5-chloro-2-pyridinyl)ethanamine
SMILESCC(C)(C)[S+]([O-])N=Cc1ccc(Cl)cn1.C[C@H](N)c1ccc(Cl)cn1.C[C@H](N[S+]([O-])C(C)(C)C)c1ccc(Cl)cn1.O=Cc1ccc(Cl)cn1
InChIInChI=1S/C11H17ClN2OS.C10H13ClN2OS.C7H9ClN2.C6H4ClNO/c1-8(14-16(15)11(2,3)4)10-6-5-9(12)7-13-10;1-10(2,3)15(14)13-7-9-5-4-8(11)6-12-9;1-5(9)7-3-2-6(8)4-10-7;7-5-1-2-6(4-9)8-3-5/h5-8,14H,1-4H3;4-7H,1-3H3;2-5H,9H2,1H3;1-4H/t8-,16?;;5-;/m0.0./s1
InChIKeyLFZWOHPUGAMBNA-NIYBUDTJSA-N
MW803.71 g/mol
LogP8.77
Rot. Bonds7

About tert-butyl-[[(1S)-1-(5-chloro-2-pyridinyl)ethyl]amino]-oxidosulfanium;tert-butyl-[(5-chloro-2-pyridinyl)methylideneamino]-oxidosulfanium;5-chloropyridine-2-carbaldehyde;(1S)-1-(5-chloro-2-pyridinyl)ethanamine

tert-butyl-[[(1S)-1-(5-chloro-2-pyridinyl)ethyl]amino]-oxidosulfanium;tert-butyl-[(5-chloro-2-pyridinyl)methylideneamino]-oxidosulfanium;5-chloropyridine-2-carbaldehyde;(1S)-1-(5-chloro-2-pyridinyl)ethanamine (PubChem CID 165021623) has the molecular formula C34H43Cl4N7O3S2 and a molecular weight of 803.71 g/mol. Its IUPAC name is tert-butyl-[[(1S)-1-(5-chloro-2-pyridinyl)ethyl]amino]-oxidosulfanium;tert-butyl-[(5-chloro-2-pyridinyl)methylideneamino]-oxidosulfanium;5-chloropyridine-2-carbaldehyde;(1S)-1-(5-chloro-2-pyridinyl)ethanamine.

Molecular Properties

Compound Nametert-butyl-[[(1S)-1-(5-chloro-2-pyridinyl)ethyl]amino]-oxidosulfanium;tert-butyl-[(5-chloro-2-pyridinyl)methylideneamino]-oxidosulfanium;5-chloropyridine-2-carbaldehyde;(1S)-1-(5-chloro-2-pyridinyl)ethanamine
PubChem CID165021623
Molecular FormulaC34H43Cl4N7O3S2
Molecular Weight803.71 g/mol
Exact Mass801.16
IUPAC Nametert-butyl-[[(1S)-1-(5-chloro-2-pyridinyl)ethyl]amino]-oxidosulfanium;tert-butyl-[(5-chloro-2-pyridinyl)methylideneamino]-oxidosulfanium;5-chloropyridine-2-carbaldehyde;(1S)-1-(5-chloro-2-pyridinyl)ethanamine
SMILESCC(C)(C)[S+]([O-])N=Cc1ccc(Cl)cn1.C[C@H](N)c1ccc(Cl)cn1.C[C@H](N[S+]([O-])C(C)(C)C)c1ccc(Cl)cn1.O=Cc1ccc(Cl)cn1
InChIInChI=1S/C11H17ClN2OS.C10H13ClN2OS.C7H9ClN2.C6H4ClNO/c1-8(14-16(15)11(2,3)4)10-6-5-9(12)7-13-10;1-10(2,3)15(14)13-7-9-5-4-8(11)6-12-9;1-5(9)7-3-2-6(8)4-10-7;7-5-1-2-6(4-9)8-3-5/h5-8,14H,1-4H3;4-7H,1-3H3;2-5H,9H2,1H3;1-4H/t8-,16?;;5-;/m0.0./s1
InChIKeyLFZWOHPUGAMBNA-NIYBUDTJSA-N
XLogP8.77
TPSA165.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.71
LogP ≤ 58.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

CID 157065644
CID 157065644
5-chloropyridine-2-carbaldehyde;1-(5-chloro-2-pyridinyl)-N-methylmethanamine;1-(6-chloro-3-pyridinyl)-N-methylmethanamine;methane
CID 158400810
CID 158911732
CID 158911732
3-Chloro-5-ethenyl-2-(6-methyl-3-pyridinyl)pyridine;5-(3-chloro-5-ethenyl-2-pyridinyl)pyridine-2-carbaldehyde;selenium dioxide
CID 159498738
4-chloro-1-methylpiperidine;(S)-2-methyl-N-[(1-methylpiperidin-4-yl)-(5-methyl-2-pyridinyl)methyl]propane-2-sulfinamide;(S)-2-methyl-N-[(5-methyl-2-pyridinyl)methylidene]propane-2-sulfinamide;(1-methylpiperidin-4-yl)-(5-methyl-2-pyridinyl)methanamine;(S)-2-methylpropane-2-sulfinamide;5-methylpyridine-2-carbaldehyde
CID 159660514
4-chloro-1-methylpiperidine;(R)-2-methyl-N-[(1-methylpiperidin-4-yl)-(5-methyl-2-pyridinyl)methyl]propane-2-sulfinamide;(R)-2-methyl-N-[(5-methyl-2-pyridinyl)methylidene]propane-2-sulfinamide;(1-methylpiperidin-4-yl)-(5-methyl-2-pyridinyl)methanamine;(R)-2-methylpropane-2-sulfinamide;5-methylpyridine-2-carbaldehyde
CID 159660515
6-methylpyridine-2-carbaldehyde;1-(6-methyl-2-pyridinyl)-N-(pyridin-2-ylmethyl)methanimine;pyridin-2-ylmethanamine
CID 160488990
Propane-1,2-diamine;tetrakis(pyridine-2-carbaldehyde)
CID 173106777

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1S)-1-(5-chloro-2-pyridinyl)ethyl]amino]-oxidosulfanium;tert-butyl-[(5-chloro-2-pyridinyl)methylideneamino]-oxidosulfanium;5-chloropyridine-2-carbaldehyde;(1S)-1-(5-chloro-2-pyridinyl)ethanamine?
The IUPAC name of tert-butyl-[[(1S)-1-(5-chloro-2-pyridinyl)ethyl]amino]-oxidosulfanium;tert-butyl-[(5-chloro-2-pyridinyl)methylideneamino]-oxidosulfanium;5-chloropyridine-2-carbaldehyde;(1S)-1-(5-chloro-2-pyridinyl)ethanamine (CID 165021623) is tert-butyl-[[(1S)-1-(5-chloro-2-pyridinyl)ethyl]amino]-oxidosulfanium;tert-butyl-[(5-chloro-2-pyridinyl)methylideneamino]-oxidosulfanium;5-chloropyridine-2-carbaldehyde;(1S)-1-(5-chloro-2-pyridinyl)ethanamine.
What is the SMILES notation for tert-butyl-[[(1S)-1-(5-chloro-2-pyridinyl)ethyl]amino]-oxidosulfanium;tert-butyl-[(5-chloro-2-pyridinyl)methylideneamino]-oxidosulfanium;5-chloropyridine-2-carbaldehyde;(1S)-1-(5-chloro-2-pyridinyl)ethanamine?
The canonical SMILES for tert-butyl-[[(1S)-1-(5-chloro-2-pyridinyl)ethyl]amino]-oxidosulfanium;tert-butyl-[(5-chloro-2-pyridinyl)methylideneamino]-oxidosulfanium;5-chloropyridine-2-carbaldehyde;(1S)-1-(5-chloro-2-pyridinyl)ethanamine is CC(C)(C)[S+]([O-])N=Cc1ccc(Cl)cn1.C[C@H](N)c1ccc(Cl)cn1.C[C@H](N[S+]([O-])C(C)(C)C)c1ccc(Cl)cn1.O=Cc1ccc(Cl)cn1.
What is the InChIKey of tert-butyl-[[(1S)-1-(5-chloro-2-pyridinyl)ethyl]amino]-oxidosulfanium;tert-butyl-[(5-chloro-2-pyridinyl)methylideneamino]-oxidosulfanium;5-chloropyridine-2-carbaldehyde;(1S)-1-(5-chloro-2-pyridinyl)ethanamine?
The InChIKey is LFZWOHPUGAMBNA-NIYBUDTJSA-N. The full InChI is InChI=1S/C11H17ClN2OS.C10H13ClN2OS.C7H9ClN2.C6H4ClNO/c1-8(14-16(15)11(2,3)4)10-6-5-9(12)7-13-10;1-10(2,3)15(14)13-7-9-5-4-8(11)6-12-9;1-5(9)7-3-2-6(8)4-10-7;7-5-1-2-6(4-9)8-3-5/h5-8,14H,1-4H3;4-7H,1-3H3;2-5H,9H2,1H3;1-4H/t8-,16?;;5-;/m0.0./s1.
What are the key properties of tert-butyl-[[(1S)-1-(5-chloro-2-pyridinyl)ethyl]amino]-oxidosulfanium;tert-butyl-[(5-chloro-2-pyridinyl)methylideneamino]-oxidosulfanium;5-chloropyridine-2-carbaldehyde;(1S)-1-(5-chloro-2-pyridinyl)ethanamine?
tert-butyl-[[(1S)-1-(5-chloro-2-pyridinyl)ethyl]amino]-oxidosulfanium;tert-butyl-[(5-chloro-2-pyridinyl)methylideneamino]-oxidosulfanium;5-chloropyridine-2-carbaldehyde;(1S)-1-(5-chloro-2-pyridinyl)ethanamine has a molecular weight of 803.71 g/mol, XLogP of 8.77, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1S)-1-(5-chloro-2-pyridinyl)ethyl]amino]-oxidosulfanium;tert-butyl-[(5-chloro-2-pyridinyl)methylideneamino]-oxidosulfanium;5-chloropyridine-2-carbaldehyde;(1S)-1-(5-chloro-2-pyridinyl)ethanamine is sourced from PubChem (CID 165021623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).