tert-butyl-[[4-[4-[(2-chloroacetyl)amino]oxan-4-yl]phenyl]methylideneamino]-oxidosulfanium

C18H25ClN2O3S — CID 174032711

IUPACtert-butyl-[[4-[4-[(2-chloroacetyl)amino]oxan-4-yl]phenyl]methylideneamino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N=Cc1ccc(C2(NC(=O)CCl)CCOCC2)cc1
InChIInChI=1S/C18H25ClN2O3S/c1-17(2,3)25(23)20-13-14-4-6-15(7-5-14)18(21-16(22)12-19)8-10-24-11-9-18/h4-7,13H,8-12H2,1-3H3,(H,21,22)
InChIKeyCJANHTYCXVVHEX-UHFFFAOYSA-N
MW384.93 g/mol
LogP2.93
Rot. Bonds5

About tert-butyl-[[4-[4-[(2-chloroacetyl)amino]oxan-4-yl]phenyl]methylideneamino]-oxidosulfanium

tert-butyl-[[4-[4-[(2-chloroacetyl)amino]oxan-4-yl]phenyl]methylideneamino]-oxidosulfanium (PubChem CID 174032711) has the molecular formula C18H25ClN2O3S and a molecular weight of 384.93 g/mol. Its IUPAC name is tert-butyl-[[4-[4-[(2-chloroacetyl)amino]oxan-4-yl]phenyl]methylideneamino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[4-[4-[(2-chloroacetyl)amino]oxan-4-yl]phenyl]methylideneamino]-oxidosulfanium
PubChem CID174032711
Molecular FormulaC18H25ClN2O3S
Molecular Weight384.93 g/mol
Exact Mass384.13
IUPAC Nametert-butyl-[[4-[4-[(2-chloroacetyl)amino]oxan-4-yl]phenyl]methylideneamino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N=Cc1ccc(C2(NC(=O)CCl)CCOCC2)cc1
InChIInChI=1S/C18H25ClN2O3S/c1-17(2,3)25(23)20-13-14-4-6-15(7-5-14)18(21-16(22)12-19)8-10-24-11-9-18/h4-7,13H,8-12H2,1-3H3,(H,21,22)
InChIKeyCJANHTYCXVVHEX-UHFFFAOYSA-N
XLogP2.93
TPSA73.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.93
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[4-[4-[(2-chloroacetyl)amino]oxan-4-yl]phenyl]methylideneamino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[4-[4-[(2-chloroacetyl)amino]oxan-4-yl]phenyl]methylideneamino]-oxidosulfanium (CID 174032711) is tert-butyl-[[4-[4-[(2-chloroacetyl)amino]oxan-4-yl]phenyl]methylideneamino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[4-[4-[(2-chloroacetyl)amino]oxan-4-yl]phenyl]methylideneamino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[4-[4-[(2-chloroacetyl)amino]oxan-4-yl]phenyl]methylideneamino]-oxidosulfanium is CC(C)(C)[S+]([O-])N=Cc1ccc(C2(NC(=O)CCl)CCOCC2)cc1.
What is the InChIKey of tert-butyl-[[4-[4-[(2-chloroacetyl)amino]oxan-4-yl]phenyl]methylideneamino]-oxidosulfanium?
The InChIKey is CJANHTYCXVVHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O3S/c1-17(2,3)25(23)20-13-14-4-6-15(7-5-14)18(21-16(22)12-19)8-10-24-11-9-18/h4-7,13H,8-12H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl-[[4-[4-[(2-chloroacetyl)amino]oxan-4-yl]phenyl]methylideneamino]-oxidosulfanium?
tert-butyl-[[4-[4-[(2-chloroacetyl)amino]oxan-4-yl]phenyl]methylideneamino]-oxidosulfanium has a molecular weight of 384.93 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[4-[4-[(2-chloroacetyl)amino]oxan-4-yl]phenyl]methylideneamino]-oxidosulfanium is sourced from PubChem (CID 174032711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).