6-(2,4-difluorohexylsulfanylmethylidene)-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine

C22H29F2NOS — CID 151360145

IUPAC6-(2,4-difluorohexylsulfanylmethylidene)-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine
SMILESCCOC1=C/C(=N\c2ccc(C)cc2)C(=CSCC(F)CC(F)CC)CC1
InChIInChI=1S/C22H29F2NOS/c1-4-18(23)12-19(24)15-27-14-17-8-11-21(26-5-2)13-22(17)25-20-9-6-16(3)7-10-20/h6-7,9-10,13-14,18-19H,4-5,8,11-12,15H2,1-3H3/b17-14?,25-22+
InChIKeyOOHNSSVGBPFKRW-LGTWRAPNSA-N
MW393.54 g/mol
LogP6.88
Rot. Bonds9

About 6-(2,4-difluorohexylsulfanylmethylidene)-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine

6-(2,4-difluorohexylsulfanylmethylidene)-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine (PubChem CID 151360145) has the molecular formula C22H29F2NOS and a molecular weight of 393.54 g/mol. Its IUPAC name is 6-(2,4-difluorohexylsulfanylmethylidene)-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine.

Molecular Properties

Compound Name6-(2,4-difluorohexylsulfanylmethylidene)-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine
PubChem CID151360145
Molecular FormulaC22H29F2NOS
Molecular Weight393.54 g/mol
Exact Mass393.19
IUPAC Name6-(2,4-difluorohexylsulfanylmethylidene)-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine
SMILESCCOC1=C/C(=N\c2ccc(C)cc2)C(=CSCC(F)CC(F)CC)CC1
InChIInChI=1S/C22H29F2NOS/c1-4-18(23)12-19(24)15-27-14-17-8-11-21(26-5-2)13-22(17)25-20-9-6-16(3)7-10-20/h6-7,9-10,13-14,18-19H,4-5,8,11-12,15H2,1-3H3/b17-14?,25-22+
InChIKeyOOHNSSVGBPFKRW-LGTWRAPNSA-N
XLogP6.88
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.54
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6-(2,4-difluorohexylsulfanylmethylidene)-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine?
The IUPAC name of 6-(2,4-difluorohexylsulfanylmethylidene)-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine (CID 151360145) is 6-(2,4-difluorohexylsulfanylmethylidene)-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine.
What is the SMILES notation for 6-(2,4-difluorohexylsulfanylmethylidene)-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine?
The canonical SMILES for 6-(2,4-difluorohexylsulfanylmethylidene)-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine is CCOC1=C/C(=N\c2ccc(C)cc2)C(=CSCC(F)CC(F)CC)CC1.
What is the InChIKey of 6-(2,4-difluorohexylsulfanylmethylidene)-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine?
The InChIKey is OOHNSSVGBPFKRW-LGTWRAPNSA-N. The full InChI is InChI=1S/C22H29F2NOS/c1-4-18(23)12-19(24)15-27-14-17-8-11-21(26-5-2)13-22(17)25-20-9-6-16(3)7-10-20/h6-7,9-10,13-14,18-19H,4-5,8,11-12,15H2,1-3H3/b17-14?,25-22+.
What are the key properties of 6-(2,4-difluorohexylsulfanylmethylidene)-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine?
6-(2,4-difluorohexylsulfanylmethylidene)-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine has a molecular weight of 393.54 g/mol, XLogP of 6.88, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluorohexylsulfanylmethylidene)-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine is sourced from PubChem (CID 151360145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).