1-[2-[(E)-but-2-en-2-yl]sulfanylphenyl]-1-(2-fluorophenyl)-N-methylmethanimine

C18H18FNS — CID 143446863

IUPAC1-[2-[(E)-but-2-en-2-yl]sulfanylphenyl]-1-(2-fluorophenyl)-N-methylmethanimine
SMILESC/C=C(\C)Sc1ccccc1/C(=N/C)c1ccccc1F
InChIInChI=1S/C18H18FNS/c1-4-13(2)21-17-12-8-6-10-15(17)18(20-3)14-9-5-7-11-16(14)19/h4-12H,1-3H3/b13-4+,20-18+
InChIKeyGIKUYVILSBVCDW-PKQXPHMESA-N
MW299.41 g/mol
LogP5.31
Rot. Bonds4

About 1-[2-[(E)-but-2-en-2-yl]sulfanylphenyl]-1-(2-fluorophenyl)-N-methylmethanimine

1-[2-[(E)-but-2-en-2-yl]sulfanylphenyl]-1-(2-fluorophenyl)-N-methylmethanimine (PubChem CID 143446863) has the molecular formula C18H18FNS and a molecular weight of 299.41 g/mol. Its IUPAC name is 1-[2-[(E)-but-2-en-2-yl]sulfanylphenyl]-1-(2-fluorophenyl)-N-methylmethanimine.

Molecular Properties

Compound Name1-[2-[(E)-but-2-en-2-yl]sulfanylphenyl]-1-(2-fluorophenyl)-N-methylmethanimine
PubChem CID143446863
Molecular FormulaC18H18FNS
Molecular Weight299.41 g/mol
Exact Mass299.11
IUPAC Name1-[2-[(E)-but-2-en-2-yl]sulfanylphenyl]-1-(2-fluorophenyl)-N-methylmethanimine
SMILESC/C=C(\C)Sc1ccccc1/C(=N/C)c1ccccc1F
InChIInChI=1S/C18H18FNS/c1-4-13(2)21-17-12-8-6-10-15(17)18(20-3)14-9-5-7-11-16(14)19/h4-12H,1-3H3/b13-4+,20-18+
InChIKeyGIKUYVILSBVCDW-PKQXPHMESA-N
XLogP5.31
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.41
LogP ≤ 55.31
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 1-[2-[(E)-but-2-en-2-yl]sulfanylphenyl]-1-(2-fluorophenyl)-N-methylmethanimine?
The IUPAC name of 1-[2-[(E)-but-2-en-2-yl]sulfanylphenyl]-1-(2-fluorophenyl)-N-methylmethanimine (CID 143446863) is 1-[2-[(E)-but-2-en-2-yl]sulfanylphenyl]-1-(2-fluorophenyl)-N-methylmethanimine.
What is the SMILES notation for 1-[2-[(E)-but-2-en-2-yl]sulfanylphenyl]-1-(2-fluorophenyl)-N-methylmethanimine?
The canonical SMILES for 1-[2-[(E)-but-2-en-2-yl]sulfanylphenyl]-1-(2-fluorophenyl)-N-methylmethanimine is C/C=C(\C)Sc1ccccc1/C(=N/C)c1ccccc1F.
What is the InChIKey of 1-[2-[(E)-but-2-en-2-yl]sulfanylphenyl]-1-(2-fluorophenyl)-N-methylmethanimine?
The InChIKey is GIKUYVILSBVCDW-PKQXPHMESA-N. The full InChI is InChI=1S/C18H18FNS/c1-4-13(2)21-17-12-8-6-10-15(17)18(20-3)14-9-5-7-11-16(14)19/h4-12H,1-3H3/b13-4+,20-18+.
What are the key properties of 1-[2-[(E)-but-2-en-2-yl]sulfanylphenyl]-1-(2-fluorophenyl)-N-methylmethanimine?
1-[2-[(E)-but-2-en-2-yl]sulfanylphenyl]-1-(2-fluorophenyl)-N-methylmethanimine has a molecular weight of 299.41 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-but-2-en-2-yl]sulfanylphenyl]-1-(2-fluorophenyl)-N-methylmethanimine is sourced from PubChem (CID 143446863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).