(2E)-6-tert-butyl-N-ethyl-2-[(4S)-4-methylhexan-2-ylidene]-4H-thiopyran-3-imine

C18H31NS — CID 166689173

IUPAC(2E)-6-tert-butyl-N-ethyl-2-[(4S)-4-methylhexan-2-ylidene]-4H-thiopyran-3-imine
SMILESCC/N=C1\CC=C(C(C)(C)C)S\C1=C(/C)C[C@@H](C)CC
InChIInChI=1S/C18H31NS/c1-8-13(3)12-14(4)17-15(19-9-2)10-11-16(20-17)18(5,6)7/h11,13H,8-10,12H2,1-7H3/b17-14+,19-15+/t13-/m0/s1
InChIKeyDNTBOMYEHQVZIC-MNAPZEAOSA-N
MW293.52 g/mol
LogP6.22
Rot. Bonds4

About (2E)-6-tert-butyl-N-ethyl-2-[(4S)-4-methylhexan-2-ylidene]-4H-thiopyran-3-imine

(2E)-6-tert-butyl-N-ethyl-2-[(4S)-4-methylhexan-2-ylidene]-4H-thiopyran-3-imine (PubChem CID 166689173) has the molecular formula C18H31NS and a molecular weight of 293.52 g/mol. Its IUPAC name is (2E)-6-tert-butyl-N-ethyl-2-[(4S)-4-methylhexan-2-ylidene]-4H-thiopyran-3-imine.

Molecular Properties

Compound Name(2E)-6-tert-butyl-N-ethyl-2-[(4S)-4-methylhexan-2-ylidene]-4H-thiopyran-3-imine
PubChem CID166689173
Molecular FormulaC18H31NS
Molecular Weight293.52 g/mol
Exact Mass293.22
IUPAC Name(2E)-6-tert-butyl-N-ethyl-2-[(4S)-4-methylhexan-2-ylidene]-4H-thiopyran-3-imine
SMILESCC/N=C1\CC=C(C(C)(C)C)S\C1=C(/C)C[C@@H](C)CC
InChIInChI=1S/C18H31NS/c1-8-13(3)12-14(4)17-15(19-9-2)10-11-16(20-17)18(5,6)7/h11,13H,8-10,12H2,1-7H3/b17-14+,19-15+/t13-/m0/s1
InChIKeyDNTBOMYEHQVZIC-MNAPZEAOSA-N
XLogP6.22
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.52
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-6-tert-butyl-N-ethyl-2-[(4S)-4-methylhexan-2-ylidene]-4H-thiopyran-3-imine?
The IUPAC name of (2E)-6-tert-butyl-N-ethyl-2-[(4S)-4-methylhexan-2-ylidene]-4H-thiopyran-3-imine (CID 166689173) is (2E)-6-tert-butyl-N-ethyl-2-[(4S)-4-methylhexan-2-ylidene]-4H-thiopyran-3-imine.
What is the SMILES notation for (2E)-6-tert-butyl-N-ethyl-2-[(4S)-4-methylhexan-2-ylidene]-4H-thiopyran-3-imine?
The canonical SMILES for (2E)-6-tert-butyl-N-ethyl-2-[(4S)-4-methylhexan-2-ylidene]-4H-thiopyran-3-imine is CC/N=C1\CC=C(C(C)(C)C)S\C1=C(/C)C[C@@H](C)CC.
What is the InChIKey of (2E)-6-tert-butyl-N-ethyl-2-[(4S)-4-methylhexan-2-ylidene]-4H-thiopyran-3-imine?
The InChIKey is DNTBOMYEHQVZIC-MNAPZEAOSA-N. The full InChI is InChI=1S/C18H31NS/c1-8-13(3)12-14(4)17-15(19-9-2)10-11-16(20-17)18(5,6)7/h11,13H,8-10,12H2,1-7H3/b17-14+,19-15+/t13-/m0/s1.
What are the key properties of (2E)-6-tert-butyl-N-ethyl-2-[(4S)-4-methylhexan-2-ylidene]-4H-thiopyran-3-imine?
(2E)-6-tert-butyl-N-ethyl-2-[(4S)-4-methylhexan-2-ylidene]-4H-thiopyran-3-imine has a molecular weight of 293.52 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-tert-butyl-N-ethyl-2-[(4S)-4-methylhexan-2-ylidene]-4H-thiopyran-3-imine is sourced from PubChem (CID 166689173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).