methyl 2-[(2E,4E)-4-aminohexa-2,4-dien-3-yl]sulfanyl-5-fluorobenzoate

C14H16FNO2S — CID 87260731

IUPACmethyl 2-[(2E,4E)-4-aminohexa-2,4-dien-3-yl]sulfanyl-5-fluorobenzoate
SMILESC/C=C(N)\C(=C/C)Sc1ccc(F)cc1C(=O)OC
InChIInChI=1S/C14H16FNO2S/c1-4-11(16)12(5-2)19-13-7-6-9(15)8-10(13)14(17)18-3/h4-8H,16H2,1-3H3/b11-4+,12-5+
InChIKeyCGGWXLGIMIVMEP-JLYPQOKGSA-N
MW281.35 g/mol
LogP3.47
Rot. Bonds4

About methyl 2-[(2E,4E)-4-aminohexa-2,4-dien-3-yl]sulfanyl-5-fluorobenzoate

methyl 2-[(2E,4E)-4-aminohexa-2,4-dien-3-yl]sulfanyl-5-fluorobenzoate (PubChem CID 87260731) has the molecular formula C14H16FNO2S and a molecular weight of 281.35 g/mol. Its IUPAC name is methyl 2-[(2E,4E)-4-aminohexa-2,4-dien-3-yl]sulfanyl-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[(2E,4E)-4-aminohexa-2,4-dien-3-yl]sulfanyl-5-fluorobenzoate
PubChem CID87260731
Molecular FormulaC14H16FNO2S
Molecular Weight281.35 g/mol
Exact Mass281.09
IUPAC Namemethyl 2-[(2E,4E)-4-aminohexa-2,4-dien-3-yl]sulfanyl-5-fluorobenzoate
SMILESC/C=C(N)\C(=C/C)Sc1ccc(F)cc1C(=O)OC
InChIInChI=1S/C14H16FNO2S/c1-4-11(16)12(5-2)19-13-7-6-9(15)8-10(13)14(17)18-3/h4-8H,16H2,1-3H3/b11-4+,12-5+
InChIKeyCGGWXLGIMIVMEP-JLYPQOKGSA-N
XLogP3.47
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2E,4E)-4-aminohexa-2,4-dien-3-yl]sulfanyl-5-fluorobenzoate?
The IUPAC name of methyl 2-[(2E,4E)-4-aminohexa-2,4-dien-3-yl]sulfanyl-5-fluorobenzoate (CID 87260731) is methyl 2-[(2E,4E)-4-aminohexa-2,4-dien-3-yl]sulfanyl-5-fluorobenzoate.
What is the SMILES notation for methyl 2-[(2E,4E)-4-aminohexa-2,4-dien-3-yl]sulfanyl-5-fluorobenzoate?
The canonical SMILES for methyl 2-[(2E,4E)-4-aminohexa-2,4-dien-3-yl]sulfanyl-5-fluorobenzoate is C/C=C(N)\C(=C/C)Sc1ccc(F)cc1C(=O)OC.
What is the InChIKey of methyl 2-[(2E,4E)-4-aminohexa-2,4-dien-3-yl]sulfanyl-5-fluorobenzoate?
The InChIKey is CGGWXLGIMIVMEP-JLYPQOKGSA-N. The full InChI is InChI=1S/C14H16FNO2S/c1-4-11(16)12(5-2)19-13-7-6-9(15)8-10(13)14(17)18-3/h4-8H,16H2,1-3H3/b11-4+,12-5+.
What are the key properties of methyl 2-[(2E,4E)-4-aminohexa-2,4-dien-3-yl]sulfanyl-5-fluorobenzoate?
methyl 2-[(2E,4E)-4-aminohexa-2,4-dien-3-yl]sulfanyl-5-fluorobenzoate has a molecular weight of 281.35 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2E,4E)-4-aminohexa-2,4-dien-3-yl]sulfanyl-5-fluorobenzoate is sourced from PubChem (CID 87260731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).