2-[(2E,4E)-4-aminohexa-2,4-dien-3-yl]sulfanyl-5-fluorobenzoic acid

C13H14FNO2S — CID 87260843

IUPAC2-[(2E,4E)-4-aminohexa-2,4-dien-3-yl]sulfanyl-5-fluorobenzoic acid
SMILESC/C=C(N)\C(=C/C)Sc1ccc(F)cc1C(=O)O
InChIInChI=1S/C13H14FNO2S/c1-3-10(15)11(4-2)18-12-6-5-8(14)7-9(12)13(16)17/h3-7H,15H2,1-2H3,(H,16,17)/b10-3+,11-4+
InChIKeyPAOIRAKPISPOTA-HULALXFYSA-N
MW267.32 g/mol
LogP3.38
Rot. Bonds4

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

2-[(2E,4E)-4-aminohexa-2,4-dien-3-yl]sulfanyl-5-fluorobenzoic acid (PubChem CID 87260843) has the molecular formula C13H14FNO2S and a molecular weight of 267.32 g/mol. Its IUPAC name is 2-[(2E,4E)-4-aminohexa-2,4-dien-3-yl]sulfanyl-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(2E,4E)-4-aminohexa-2,4-dien-3-yl]sulfanyl-5-fluorobenzoic acid
PubChem CID87260843
Molecular FormulaC13H14FNO2S
Molecular Weight267.32 g/mol
Exact Mass267.07
IUPAC Name2-[(2E,4E)-4-aminohexa-2,4-dien-3-yl]sulfanyl-5-fluorobenzoic acid
SMILESC/C=C(N)\C(=C/C)Sc1ccc(F)cc1C(=O)O
InChIInChI=1S/C13H14FNO2S/c1-3-10(15)11(4-2)18-12-6-5-8(14)7-9(12)13(16)17/h3-7H,15H2,1-2H3,(H,16,17)/b10-3+,11-4+
InChIKeyPAOIRAKPISPOTA-HULALXFYSA-N
XLogP3.38
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 5469318
CID 5469318
CID 8660
CID 8660
CID 19498
CID 19498
CID 15210
CID 15210
CID 265125
CID 265125
CID 4777955
CID 4777955
CID 389644
CID 389644
CID 96035
CID 96035
CID 425348
CID 425348
CID 425758
CID 425758
CID 1988725
CID 1988725
CID 804107
CID 804107

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4E)-4-aminohexa-2,4-dien-3-yl]sulfanyl-5-fluorobenzoic acid?
The IUPAC name of 2-[(2E,4E)-4-aminohexa-2,4-dien-3-yl]sulfanyl-5-fluorobenzoic acid (CID 87260843) is 2-[(2E,4E)-4-aminohexa-2,4-dien-3-yl]sulfanyl-5-fluorobenzoic acid.
What is the SMILES notation for 2-[(2E,4E)-4-aminohexa-2,4-dien-3-yl]sulfanyl-5-fluorobenzoic acid?
The canonical SMILES for 2-[(2E,4E)-4-aminohexa-2,4-dien-3-yl]sulfanyl-5-fluorobenzoic acid is C/C=C(N)\C(=C/C)Sc1ccc(F)cc1C(=O)O.
What is the InChIKey of 2-[(2E,4E)-4-aminohexa-2,4-dien-3-yl]sulfanyl-5-fluorobenzoic acid?
The InChIKey is PAOIRAKPISPOTA-HULALXFYSA-N. The full InChI is InChI=1S/C13H14FNO2S/c1-3-10(15)11(4-2)18-12-6-5-8(14)7-9(12)13(16)17/h3-7H,15H2,1-2H3,(H,16,17)/b10-3+,11-4+.
What are the key properties of 2-[(2E,4E)-4-aminohexa-2,4-dien-3-yl]sulfanyl-5-fluorobenzoic acid?
2-[(2E,4E)-4-aminohexa-2,4-dien-3-yl]sulfanyl-5-fluorobenzoic acid has a molecular weight of 267.32 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4E)-4-aminohexa-2,4-dien-3-yl]sulfanyl-5-fluorobenzoic acid is sourced from PubChem (CID 87260843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).