ethane;(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfinyl)oct-5-en-2-amine

C19H36FNO3S — CID 143418520

IUPACethane;(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfinyl)oct-5-en-2-amine
SMILESC/C=C(\C=C/C(C)S(=O)CC1CCOCC1)C(OC)C(N)CF.CC
InChIInChI=1S/C17H30FNO3S.C2H6/c1-4-15(17(21-3)16(19)11-18)6-5-13(2)23(20)12-14-7-9-22-10-8-14;1-2/h4-6,13-14,16-17H,7-12,19H2,1-3H3;1-2H3/b6-5-,15-4+;
InChIKeyOMTBJYYFZLTVPJ-QPVNKIILSA-N
MW377.57 g/mol
LogP3.39
Rot. Bonds9

About ethane;(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfinyl)oct-5-en-2-amine

ethane;(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfinyl)oct-5-en-2-amine (PubChem CID 143418520) has the molecular formula C19H36FNO3S and a molecular weight of 377.57 g/mol. Its IUPAC name is ethane;(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfinyl)oct-5-en-2-amine.

Molecular Properties

Compound Nameethane;(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfinyl)oct-5-en-2-amine
PubChem CID143418520
Molecular FormulaC19H36FNO3S
Molecular Weight377.57 g/mol
Exact Mass377.24
IUPAC Nameethane;(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfinyl)oct-5-en-2-amine
SMILESC/C=C(\C=C/C(C)S(=O)CC1CCOCC1)C(OC)C(N)CF.CC
InChIInChI=1S/C17H30FNO3S.C2H6/c1-4-15(17(21-3)16(19)11-18)6-5-13(2)23(20)12-14-7-9-22-10-8-14;1-2/h4-6,13-14,16-17H,7-12,19H2,1-3H3;1-2H3/b6-5-,15-4+;
InChIKeyOMTBJYYFZLTVPJ-QPVNKIILSA-N
XLogP3.39
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.57
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfinyl)oct-5-en-2-amine with MolForge

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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
(4Z)-1-fluoro-4-[(Z)-3-(oxan-4-ylmethylsulfinyl)prop-1-enyl]hepta-4,6-dien-2-amine
CID 129313230
(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(2-methoxyethylsulfinyl)hept-5-en-2-amine
CID 129313441
3-Fluoro-1-methoxy-1-[5-(2-methoxyethylsulfinyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine
CID 129313575
(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
(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
(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfanyl)hept-5-en-2-amine;propane
CID 143418463

Frequently Asked Questions

What is the IUPAC name of ethane;(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfinyl)oct-5-en-2-amine?
The IUPAC name of ethane;(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfinyl)oct-5-en-2-amine (CID 143418520) is ethane;(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfinyl)oct-5-en-2-amine.
What is the SMILES notation for ethane;(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfinyl)oct-5-en-2-amine?
The canonical SMILES for ethane;(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfinyl)oct-5-en-2-amine is C/C=C(\C=C/C(C)S(=O)CC1CCOCC1)C(OC)C(N)CF.CC.
What is the InChIKey of ethane;(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfinyl)oct-5-en-2-amine?
The InChIKey is OMTBJYYFZLTVPJ-QPVNKIILSA-N. The full InChI is InChI=1S/C17H30FNO3S.C2H6/c1-4-15(17(21-3)16(19)11-18)6-5-13(2)23(20)12-14-7-9-22-10-8-14;1-2/h4-6,13-14,16-17H,7-12,19H2,1-3H3;1-2H3/b6-5-,15-4+;.
What are the key properties of ethane;(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfinyl)oct-5-en-2-amine?
ethane;(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfinyl)oct-5-en-2-amine has a molecular weight of 377.57 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfinyl)oct-5-en-2-amine is sourced from PubChem (CID 143418520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).