(2S,6R)-2,6-bis(4-methylphenyl)-N-phenylmethoxythian-4-imine

C26H27NOS — CID 45272147

IUPAC(2S,6R)-2,6-bis(4-methylphenyl)-N-phenylmethoxythian-4-imine
SMILESCc1ccc([C@@H]2C/C(=N/OCc3ccccc3)C[C@H](c3ccc(C)cc3)S2)cc1
InChIInChI=1S/C26H27NOS/c1-19-8-12-22(13-9-19)25-16-24(27-28-18-21-6-4-3-5-7-21)17-26(29-25)23-14-10-20(2)11-15-23/h3-15,25-26H,16-18H2,1-2H3/b27-24-/t25-,26+/m0/s1
InChIKeyIRODRFJPWGTNAP-HCUXQVBUSA-N
MW401.58 g/mol
LogP7.19
Rot. Bonds5

About (2S,6R)-2,6-bis(4-methylphenyl)-N-phenylmethoxythian-4-imine

(2S,6R)-2,6-bis(4-methylphenyl)-N-phenylmethoxythian-4-imine (PubChem CID 45272147) has the molecular formula C26H27NOS and a molecular weight of 401.58 g/mol. Its IUPAC name is (2S,6R)-2,6-bis(4-methylphenyl)-N-phenylmethoxythian-4-imine.

Molecular Properties

Compound Name(2S,6R)-2,6-bis(4-methylphenyl)-N-phenylmethoxythian-4-imine
PubChem CID45272147
Molecular FormulaC26H27NOS
Molecular Weight401.58 g/mol
Exact Mass401.18
IUPAC Name(2S,6R)-2,6-bis(4-methylphenyl)-N-phenylmethoxythian-4-imine
SMILESCc1ccc([C@@H]2C/C(=N/OCc3ccccc3)C[C@H](c3ccc(C)cc3)S2)cc1
InChIInChI=1S/C26H27NOS/c1-19-8-12-22(13-9-19)25-16-24(27-28-18-21-6-4-3-5-7-21)17-26(29-25)23-14-10-20(2)11-15-23/h3-15,25-26H,16-18H2,1-2H3/b27-24-/t25-,26+/m0/s1
InChIKeyIRODRFJPWGTNAP-HCUXQVBUSA-N
XLogP7.19
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.58
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2,6-bis(4-methylphenyl)-N-phenylmethoxythian-4-imine?
The IUPAC name of (2S,6R)-2,6-bis(4-methylphenyl)-N-phenylmethoxythian-4-imine (CID 45272147) is (2S,6R)-2,6-bis(4-methylphenyl)-N-phenylmethoxythian-4-imine.
What is the SMILES notation for (2S,6R)-2,6-bis(4-methylphenyl)-N-phenylmethoxythian-4-imine?
The canonical SMILES for (2S,6R)-2,6-bis(4-methylphenyl)-N-phenylmethoxythian-4-imine is Cc1ccc([C@@H]2C/C(=N/OCc3ccccc3)C[C@H](c3ccc(C)cc3)S2)cc1.
What is the InChIKey of (2S,6R)-2,6-bis(4-methylphenyl)-N-phenylmethoxythian-4-imine?
The InChIKey is IRODRFJPWGTNAP-HCUXQVBUSA-N. The full InChI is InChI=1S/C26H27NOS/c1-19-8-12-22(13-9-19)25-16-24(27-28-18-21-6-4-3-5-7-21)17-26(29-25)23-14-10-20(2)11-15-23/h3-15,25-26H,16-18H2,1-2H3/b27-24-/t25-,26+/m0/s1.
What are the key properties of (2S,6R)-2,6-bis(4-methylphenyl)-N-phenylmethoxythian-4-imine?
(2S,6R)-2,6-bis(4-methylphenyl)-N-phenylmethoxythian-4-imine has a molecular weight of 401.58 g/mol, XLogP of 7.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2,6-bis(4-methylphenyl)-N-phenylmethoxythian-4-imine is sourced from PubChem (CID 45272147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).