3-fluoro-6-methylidene-5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2-[(2E)-penta-2,4-dien-2-yl]cyclohexa-2,4-dien-1-amine

C17H20FNS — CID 129229105

IUPAC3-fluoro-6-methylidene-5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2-[(2E)-penta-2,4-dien-2-yl]cyclohexa-2,4-dien-1-amine
SMILESC=C/C=C(\SC)C1=CC(F)=C(/C(C)=C/C=C)C(N)C1=C
InChIInChI=1S/C17H20FNS/c1-6-8-11(3)16-14(18)10-13(12(4)17(16)19)15(20-5)9-7-2/h6-10,17H,1-2,4,19H2,3,5H3/b11-8+,15-9-
InChIKeyRHRHOOLTZDPTSK-OATQETJUSA-N
MW289.42 g/mol
LogP4.60
Rot. Bonds5

About 3-fluoro-6-methylidene-5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2-[(2E)-penta-2,4-dien-2-yl]cyclohexa-2,4-dien-1-amine

3-fluoro-6-methylidene-5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2-[(2E)-penta-2,4-dien-2-yl]cyclohexa-2,4-dien-1-amine (PubChem CID 129229105) has the molecular formula C17H20FNS and a molecular weight of 289.42 g/mol. Its IUPAC name is 3-fluoro-6-methylidene-5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2-[(2E)-penta-2,4-dien-2-yl]cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name3-fluoro-6-methylidene-5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2-[(2E)-penta-2,4-dien-2-yl]cyclohexa-2,4-dien-1-amine
PubChem CID129229105
Molecular FormulaC17H20FNS
Molecular Weight289.42 g/mol
Exact Mass289.13
IUPAC Name3-fluoro-6-methylidene-5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2-[(2E)-penta-2,4-dien-2-yl]cyclohexa-2,4-dien-1-amine
SMILESC=C/C=C(\SC)C1=CC(F)=C(/C(C)=C/C=C)C(N)C1=C
InChIInChI=1S/C17H20FNS/c1-6-8-11(3)16-14(18)10-13(12(4)17(16)19)15(20-5)9-7-2/h6-10,17H,1-2,4,19H2,3,5H3/b11-8+,15-9-
InChIKeyRHRHOOLTZDPTSK-OATQETJUSA-N
XLogP4.60
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6-methylidene-5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2-[(2E)-penta-2,4-dien-2-yl]cyclohexa-2,4-dien-1-amine?
The IUPAC name of 3-fluoro-6-methylidene-5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2-[(2E)-penta-2,4-dien-2-yl]cyclohexa-2,4-dien-1-amine (CID 129229105) is 3-fluoro-6-methylidene-5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2-[(2E)-penta-2,4-dien-2-yl]cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 3-fluoro-6-methylidene-5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2-[(2E)-penta-2,4-dien-2-yl]cyclohexa-2,4-dien-1-amine?
The canonical SMILES for 3-fluoro-6-methylidene-5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2-[(2E)-penta-2,4-dien-2-yl]cyclohexa-2,4-dien-1-amine is C=C/C=C(\SC)C1=CC(F)=C(/C(C)=C/C=C)C(N)C1=C.
What is the InChIKey of 3-fluoro-6-methylidene-5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2-[(2E)-penta-2,4-dien-2-yl]cyclohexa-2,4-dien-1-amine?
The InChIKey is RHRHOOLTZDPTSK-OATQETJUSA-N. The full InChI is InChI=1S/C17H20FNS/c1-6-8-11(3)16-14(18)10-13(12(4)17(16)19)15(20-5)9-7-2/h6-10,17H,1-2,4,19H2,3,5H3/b11-8+,15-9-.
What are the key properties of 3-fluoro-6-methylidene-5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2-[(2E)-penta-2,4-dien-2-yl]cyclohexa-2,4-dien-1-amine?
3-fluoro-6-methylidene-5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2-[(2E)-penta-2,4-dien-2-yl]cyclohexa-2,4-dien-1-amine has a molecular weight of 289.42 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-6-methylidene-5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2-[(2E)-penta-2,4-dien-2-yl]cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 129229105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).