(E)-1-fluoro-3-methoxy-4-[(Z)-3-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)prop-1-enyl]hept-4-en-2-amine

C16H26FNO2S — CID 129313589

IUPAC(E)-1-fluoro-3-methoxy-4-[(Z)-3-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)prop-1-enyl]hept-4-en-2-amine
SMILESCC/C=C(\C=C/CC1=CCS(=O)CC1)C(OC)C(N)CF
InChIInChI=1S/C16H26FNO2S/c1-3-5-14(16(20-2)15(18)12-17)7-4-6-13-8-10-21(19)11-9-13/h4-5,7-8,15-16H,3,6,9-12,18H2,1-2H3/b7-4-,14-5+
InChIKeyFRQWNELWZRKMTK-YBHKWXTDSA-N
MW315.45 g/mol
LogP2.66
Rot. Bonds8

About (E)-1-fluoro-3-methoxy-4-[(Z)-3-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)prop-1-enyl]hept-4-en-2-amine

(E)-1-fluoro-3-methoxy-4-[(Z)-3-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)prop-1-enyl]hept-4-en-2-amine (PubChem CID 129313589) has the molecular formula C16H26FNO2S and a molecular weight of 315.45 g/mol. Its IUPAC name is (E)-1-fluoro-3-methoxy-4-[(Z)-3-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)prop-1-enyl]hept-4-en-2-amine.

Molecular Properties

Compound Name(E)-1-fluoro-3-methoxy-4-[(Z)-3-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)prop-1-enyl]hept-4-en-2-amine
PubChem CID129313589
Molecular FormulaC16H26FNO2S
Molecular Weight315.45 g/mol
Exact Mass315.17
IUPAC Name(E)-1-fluoro-3-methoxy-4-[(Z)-3-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)prop-1-enyl]hept-4-en-2-amine
SMILESCC/C=C(\C=C/CC1=CCS(=O)CC1)C(OC)C(N)CF
InChIInChI=1S/C16H26FNO2S/c1-3-5-14(16(20-2)15(18)12-17)7-4-6-13-8-10-21(19)11-9-13/h4-5,7-8,15-16H,3,6,9-12,18H2,1-2H3/b7-4-,14-5+
InChIKeyFRQWNELWZRKMTK-YBHKWXTDSA-N
XLogP2.66
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-fluoro-3-methoxy-4-[(Z)-3-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)prop-1-enyl]hept-4-en-2-amine?
The IUPAC name of (E)-1-fluoro-3-methoxy-4-[(Z)-3-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)prop-1-enyl]hept-4-en-2-amine (CID 129313589) is (E)-1-fluoro-3-methoxy-4-[(Z)-3-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)prop-1-enyl]hept-4-en-2-amine.
What is the SMILES notation for (E)-1-fluoro-3-methoxy-4-[(Z)-3-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)prop-1-enyl]hept-4-en-2-amine?
The canonical SMILES for (E)-1-fluoro-3-methoxy-4-[(Z)-3-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)prop-1-enyl]hept-4-en-2-amine is CC/C=C(\C=C/CC1=CCS(=O)CC1)C(OC)C(N)CF.
What is the InChIKey of (E)-1-fluoro-3-methoxy-4-[(Z)-3-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)prop-1-enyl]hept-4-en-2-amine?
The InChIKey is FRQWNELWZRKMTK-YBHKWXTDSA-N. The full InChI is InChI=1S/C16H26FNO2S/c1-3-5-14(16(20-2)15(18)12-17)7-4-6-13-8-10-21(19)11-9-13/h4-5,7-8,15-16H,3,6,9-12,18H2,1-2H3/b7-4-,14-5+.
What are the key properties of (E)-1-fluoro-3-methoxy-4-[(Z)-3-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)prop-1-enyl]hept-4-en-2-amine?
(E)-1-fluoro-3-methoxy-4-[(Z)-3-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)prop-1-enyl]hept-4-en-2-amine has a molecular weight of 315.45 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-fluoro-3-methoxy-4-[(Z)-3-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)prop-1-enyl]hept-4-en-2-amine is sourced from PubChem (CID 129313589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).