N-[(E)-4-[(4-fluorophenyl)methoxy]-1-methylsulfanylhex-4-en-3-yl]formamide

C15H20FNO2S — CID 137492034

IUPACN-[(E)-4-[(4-fluorophenyl)methoxy]-1-methylsulfanylhex-4-en-3-yl]formamide
SMILESC/C=C(/OCc1ccc(F)cc1)C(CCSC)NC=O
InChIInChI=1S/C15H20FNO2S/c1-3-15(14(17-11-18)8-9-20-2)19-10-12-4-6-13(16)7-5-12/h3-7,11,14H,8-10H2,1-2H3,(H,17,18)/b15-3+
InChIKeyRCTBNYVNXFUJTH-CRKCGEKBSA-N
MW297.40 g/mol
LogP3.11
Rot. Bonds9

About N-[(E)-4-[(4-fluorophenyl)methoxy]-1-methylsulfanylhex-4-en-3-yl]formamide

N-[(E)-4-[(4-fluorophenyl)methoxy]-1-methylsulfanylhex-4-en-3-yl]formamide (PubChem CID 137492034) has the molecular formula C15H20FNO2S and a molecular weight of 297.40 g/mol. Its IUPAC name is N-[(E)-4-[(4-fluorophenyl)methoxy]-1-methylsulfanylhex-4-en-3-yl]formamide.

Molecular Properties

Compound NameN-[(E)-4-[(4-fluorophenyl)methoxy]-1-methylsulfanylhex-4-en-3-yl]formamide
PubChem CID137492034
Molecular FormulaC15H20FNO2S
Molecular Weight297.40 g/mol
Exact Mass297.12
IUPAC NameN-[(E)-4-[(4-fluorophenyl)methoxy]-1-methylsulfanylhex-4-en-3-yl]formamide
SMILESC/C=C(/OCc1ccc(F)cc1)C(CCSC)NC=O
InChIInChI=1S/C15H20FNO2S/c1-3-15(14(17-11-18)8-9-20-2)19-10-12-4-6-13(16)7-5-12/h3-7,11,14H,8-10H2,1-2H3,(H,17,18)/b15-3+
InChIKeyRCTBNYVNXFUJTH-CRKCGEKBSA-N
XLogP3.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

Benzyl [1-hydroxy-4-(methylsulfanyl)butan-2-yl]carbamate
CID 659041
6-phenyl-N-propan-2-yl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 53015447
benzyl N-[(2R)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]carbamate
CID 1910288
(2S)-3-[(4-fluorophenyl)methoxy]-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one
CID 137491990
3-[(4-Fluorophenyl)methoxy]-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one
CID 137491991
(2S)-3-[(4-fluorophenyl)methoxy]-2-(2-methylsulfanylethyl)-1,2-dihydropyrrol-5-one
CID 137492035
(E,4S)-3-[(4-fluorophenyl)methoxy]-6-methyl-4-(methylamino)hept-2-enal
CID 146580146
(2S)-3-[(4-fluorophenyl)methoxy]-2-(2-sulfanylethyl)-1,2-dihydropyrrol-5-one
CID 163694354
(2S)-3-[(4-fluorophenyl)methoxy]-2-(3-methylsulfanylpropyl)-1,2-dihydropyrrol-5-one
CID 167017854
benzyl N-[(3R)-5-fluoro-2,3-dihydrothiophen-3-yl]carbamate
CID 168205566
(3-fluorophenyl)methyl (3R)-6,6-dimethyl-5-oxothiomorpholine-3-carboxylate
CID 25582215
(3-fluorophenyl)methyl (3S)-6,6-dimethyl-5-oxothiomorpholine-3-carboxylate
CID 25582225

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-[(4-fluorophenyl)methoxy]-1-methylsulfanylhex-4-en-3-yl]formamide?
The IUPAC name of N-[(E)-4-[(4-fluorophenyl)methoxy]-1-methylsulfanylhex-4-en-3-yl]formamide (CID 137492034) is N-[(E)-4-[(4-fluorophenyl)methoxy]-1-methylsulfanylhex-4-en-3-yl]formamide.
What is the SMILES notation for N-[(E)-4-[(4-fluorophenyl)methoxy]-1-methylsulfanylhex-4-en-3-yl]formamide?
The canonical SMILES for N-[(E)-4-[(4-fluorophenyl)methoxy]-1-methylsulfanylhex-4-en-3-yl]formamide is C/C=C(/OCc1ccc(F)cc1)C(CCSC)NC=O.
What is the InChIKey of N-[(E)-4-[(4-fluorophenyl)methoxy]-1-methylsulfanylhex-4-en-3-yl]formamide?
The InChIKey is RCTBNYVNXFUJTH-CRKCGEKBSA-N. The full InChI is InChI=1S/C15H20FNO2S/c1-3-15(14(17-11-18)8-9-20-2)19-10-12-4-6-13(16)7-5-12/h3-7,11,14H,8-10H2,1-2H3,(H,17,18)/b15-3+.
What are the key properties of N-[(E)-4-[(4-fluorophenyl)methoxy]-1-methylsulfanylhex-4-en-3-yl]formamide?
N-[(E)-4-[(4-fluorophenyl)methoxy]-1-methylsulfanylhex-4-en-3-yl]formamide has a molecular weight of 297.40 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-[(4-fluorophenyl)methoxy]-1-methylsulfanylhex-4-en-3-yl]formamide is sourced from PubChem (CID 137492034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).