(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfanyl)hept-5-en-2-amine;propane

C19H36FNO2S — CID 143418463

IUPAC(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfanyl)hept-5-en-2-amine;propane
SMILESC/C=C(\C=C/CSCC1CCOCC1)C(OC)C(N)CF.CCC
InChIInChI=1S/C16H28FNO2S.C3H8/c1-3-14(16(19-2)15(18)11-17)5-4-10-21-12-13-6-8-20-9-7-13;1-3-2/h3-5,13,15-16H,6-12,18H2,1-2H3;3H2,1-2H3/b5-4-,14-3+;
InChIKeyFONQBGYGGWFSQF-KOTPFKNPSA-N
MW361.57 g/mol
LogP4.38
Rot. Bonds9

About (Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfanyl)hept-5-en-2-amine;propane

(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfanyl)hept-5-en-2-amine;propane (PubChem CID 143418463) has the molecular formula C19H36FNO2S and a molecular weight of 361.57 g/mol. Its IUPAC name is (Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfanyl)hept-5-en-2-amine;propane.

Molecular Properties

Compound Name(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfanyl)hept-5-en-2-amine;propane
PubChem CID143418463
Molecular FormulaC19H36FNO2S
Molecular Weight361.57 g/mol
Exact Mass361.25
IUPAC Name(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfanyl)hept-5-en-2-amine;propane
SMILESC/C=C(\C=C/CSCC1CCOCC1)C(OC)C(N)CF.CCC
InChIInChI=1S/C16H28FNO2S.C3H8/c1-3-14(16(19-2)15(18)11-17)5-4-10-21-12-13-6-8-20-9-7-13;1-3-2/h3-5,13,15-16H,6-12,18H2,1-2H3;3H2,1-2H3/b5-4-,14-3+;
InChIKeyFONQBGYGGWFSQF-KOTPFKNPSA-N
XLogP4.38
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.57
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfanyl)oct-5-en-2-amine
CID 129313091
(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
(4E)-1-fluoro-3-methoxy-4-[(Z)-3-(oxan-4-yl)prop-1-enyl]hepta-4,6-dien-2-amine
CID 129313626
3-Fluoro-1-methoxy-1-(4-prop-2-enylsulfanylcyclohexa-1,5-dien-1-yl)propan-2-amine
CID 134316545
3-Fluoro-1-methoxy-1-(4-propan-2-ylsulfanylcyclohexa-1,5-dien-1-yl)propan-2-amine
CID 134316565
3-Fluoro-1-methoxy-1-[5-(2-methoxyethylsulfanyl)cyclohepta-1,6-dien-1-yl]propan-2-amine
CID 143418361
(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfanyl)hept-5-en-2-amine
CID 143418464
(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfinyl)oct-5-en-2-amine
CID 143418521
ethane;(E,3R)-1-fluoro-4-[(Z)-3-(3-fluoropropylsulfanyl)prop-1-enyl]-3-methoxyhept-4-en-2-amine
CID 143418265
ethane;(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfinyl)oct-5-en-2-amine
CID 143418520

Frequently Asked Questions

What is the IUPAC name of (Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfanyl)hept-5-en-2-amine;propane?
The IUPAC name of (Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfanyl)hept-5-en-2-amine;propane (CID 143418463) is (Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfanyl)hept-5-en-2-amine;propane.
What is the SMILES notation for (Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfanyl)hept-5-en-2-amine;propane?
The canonical SMILES for (Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfanyl)hept-5-en-2-amine;propane is C/C=C(\C=C/CSCC1CCOCC1)C(OC)C(N)CF.CCC.
What is the InChIKey of (Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfanyl)hept-5-en-2-amine;propane?
The InChIKey is FONQBGYGGWFSQF-KOTPFKNPSA-N. The full InChI is InChI=1S/C16H28FNO2S.C3H8/c1-3-14(16(19-2)15(18)11-17)5-4-10-21-12-13-6-8-20-9-7-13;1-3-2/h3-5,13,15-16H,6-12,18H2,1-2H3;3H2,1-2H3/b5-4-,14-3+;.
What are the key properties of (Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfanyl)hept-5-en-2-amine;propane?
(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfanyl)hept-5-en-2-amine;propane has a molecular weight of 361.57 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfanyl)hept-5-en-2-amine;propane is sourced from PubChem (CID 143418463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).