(E)-N-butylsulfanyl-1-[5-(cyclopropylmethoxy)-2-fluorophenyl]ethanimine

C16H22FNOS — CID 145227538

IUPAC(E)-N-butylsulfanyl-1-[5-(cyclopropylmethoxy)-2-fluorophenyl]ethanimine
SMILESCCCCS/N=C(\C)c1cc(OCC2CC2)ccc1F
InChIInChI=1S/C16H22FNOS/c1-3-4-9-20-18-12(2)15-10-14(7-8-16(15)17)19-11-13-5-6-13/h7-8,10,13H,3-6,9,11H2,1-2H3/b18-12+
InChIKeySKKIJWQPDLPOPX-LDADJPATSA-N
MW295.42 g/mol
LogP4.87
Rot. Bonds8

About (E)-N-butylsulfanyl-1-[5-(cyclopropylmethoxy)-2-fluorophenyl]ethanimine

(E)-N-butylsulfanyl-1-[5-(cyclopropylmethoxy)-2-fluorophenyl]ethanimine (PubChem CID 145227538) has the molecular formula C16H22FNOS and a molecular weight of 295.42 g/mol. Its IUPAC name is (E)-N-butylsulfanyl-1-[5-(cyclopropylmethoxy)-2-fluorophenyl]ethanimine.

Molecular Properties

Compound Name(E)-N-butylsulfanyl-1-[5-(cyclopropylmethoxy)-2-fluorophenyl]ethanimine
PubChem CID145227538
Molecular FormulaC16H22FNOS
Molecular Weight295.42 g/mol
Exact Mass295.14
IUPAC Name(E)-N-butylsulfanyl-1-[5-(cyclopropylmethoxy)-2-fluorophenyl]ethanimine
SMILESCCCCS/N=C(\C)c1cc(OCC2CC2)ccc1F
InChIInChI=1S/C16H22FNOS/c1-3-4-9-20-18-12(2)15-10-14(7-8-16(15)17)19-11-13-5-6-13/h7-8,10,13H,3-6,9,11H2,1-2H3/b18-12+
InChIKeySKKIJWQPDLPOPX-LDADJPATSA-N
XLogP4.87
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(cyclopropylmethoxy)-1-fluoro-2-propylbenzene;propane
CID 142580919
[4-[(3,4-difluorophenoxy)methyl]cyclohexyl]methanol
CID 139623977
2-chloro-4-(cyclopropylmethoxy)-1-fluorobenzene
CID 130693986
1-[(4-butylcyclohexyl)methoxy]-4-fluorobenzene
CID 173416825
4-(cyclopropylmethoxy)-2-(difluoromethoxy)-1-fluorobenzene
CID 141339892
(3,4,5-trifluorophenyl) 4-[[4-(4-butylcyclohexyl)cyclohexyl]methoxy]benzoate
CID 54207754
(4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-heptylcyclohexyl)methoxy]benzoate
CID 54228332
(4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-nonylcyclohexyl)methoxy]benzoate
CID 54518181
1-butyl-4-(cyclopropylmethoxy)benzene
CID 70329581
(1S)-1-[5-(cyclopropylmethoxy)-2-fluorophenyl]ethanamine;molecular hydrogen
CID 142361370
[4-(cyclopropylmethoxy)phenyl] acetate
CID 91264469
4-[(3,4-difluorophenoxy)methyl]piperidine
CID 17178047

Frequently Asked Questions

What is the IUPAC name of (E)-N-butylsulfanyl-1-[5-(cyclopropylmethoxy)-2-fluorophenyl]ethanimine?
The IUPAC name of (E)-N-butylsulfanyl-1-[5-(cyclopropylmethoxy)-2-fluorophenyl]ethanimine (CID 145227538) is (E)-N-butylsulfanyl-1-[5-(cyclopropylmethoxy)-2-fluorophenyl]ethanimine.
What is the SMILES notation for (E)-N-butylsulfanyl-1-[5-(cyclopropylmethoxy)-2-fluorophenyl]ethanimine?
The canonical SMILES for (E)-N-butylsulfanyl-1-[5-(cyclopropylmethoxy)-2-fluorophenyl]ethanimine is CCCCS/N=C(\C)c1cc(OCC2CC2)ccc1F.
What is the InChIKey of (E)-N-butylsulfanyl-1-[5-(cyclopropylmethoxy)-2-fluorophenyl]ethanimine?
The InChIKey is SKKIJWQPDLPOPX-LDADJPATSA-N. The full InChI is InChI=1S/C16H22FNOS/c1-3-4-9-20-18-12(2)15-10-14(7-8-16(15)17)19-11-13-5-6-13/h7-8,10,13H,3-6,9,11H2,1-2H3/b18-12+.
What are the key properties of (E)-N-butylsulfanyl-1-[5-(cyclopropylmethoxy)-2-fluorophenyl]ethanimine?
(E)-N-butylsulfanyl-1-[5-(cyclopropylmethoxy)-2-fluorophenyl]ethanimine has a molecular weight of 295.42 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-butylsulfanyl-1-[5-(cyclopropylmethoxy)-2-fluorophenyl]ethanimine is sourced from PubChem (CID 145227538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).