2-[2-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]sulfanyl-N-methylanilino]acetic acid

C16H18FNO2S — CID 88954073

IUPAC2-[2-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]sulfanyl-N-methylanilino]acetic acid
SMILESC=C/C(F)=C\C=C(/C)Sc1ccccc1N(C)CC(=O)O
InChIInChI=1S/C16H18FNO2S/c1-4-13(17)10-9-12(2)21-15-8-6-5-7-14(15)18(3)11-16(19)20/h4-10H,1,11H2,2-3H3,(H,19,20)/b12-9+,13-10+
InChIKeyRQPGOHVNLRORHY-JOWSBRCASA-N
MW307.39 g/mol
LogP4.24
Rot. Bonds7

About 2-[2-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]sulfanyl-N-methylanilino]acetic acid

2-[2-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]sulfanyl-N-methylanilino]acetic acid (PubChem CID 88954073) has the molecular formula C16H18FNO2S and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-[2-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]sulfanyl-N-methylanilino]acetic acid.

Molecular Properties

Compound Name2-[2-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]sulfanyl-N-methylanilino]acetic acid
PubChem CID88954073
Molecular FormulaC16H18FNO2S
Molecular Weight307.39 g/mol
Exact Mass307.10
IUPAC Name2-[2-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]sulfanyl-N-methylanilino]acetic acid
SMILESC=C/C(F)=C\C=C(/C)Sc1ccccc1N(C)CC(=O)O
InChIInChI=1S/C16H18FNO2S/c1-4-13(17)10-9-12(2)21-15-8-6-5-7-14(15)18(3)11-16(19)20/h4-10H,1,11H2,2-3H3,(H,19,20)/b12-9+,13-10+
InChIKeyRQPGOHVNLRORHY-JOWSBRCASA-N
XLogP4.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]sulfanyl-N-methylanilino]acetic acid?
The IUPAC name of 2-[2-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]sulfanyl-N-methylanilino]acetic acid (CID 88954073) is 2-[2-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]sulfanyl-N-methylanilino]acetic acid.
What is the SMILES notation for 2-[2-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]sulfanyl-N-methylanilino]acetic acid?
The canonical SMILES for 2-[2-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]sulfanyl-N-methylanilino]acetic acid is C=C/C(F)=C\C=C(/C)Sc1ccccc1N(C)CC(=O)O.
What is the InChIKey of 2-[2-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]sulfanyl-N-methylanilino]acetic acid?
The InChIKey is RQPGOHVNLRORHY-JOWSBRCASA-N. The full InChI is InChI=1S/C16H18FNO2S/c1-4-13(17)10-9-12(2)21-15-8-6-5-7-14(15)18(3)11-16(19)20/h4-10H,1,11H2,2-3H3,(H,19,20)/b12-9+,13-10+.
What are the key properties of 2-[2-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]sulfanyl-N-methylanilino]acetic acid?
2-[2-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]sulfanyl-N-methylanilino]acetic acid has a molecular weight of 307.39 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]sulfanyl-N-methylanilino]acetic acid is sourced from PubChem (CID 88954073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).