(E)-3-(6-amino-3-benzylsulfanyl-2-fluorophenyl)prop-2-enoic acid

C16H14FNO2S — CID 175393801

IUPAC(E)-3-(6-amino-3-benzylsulfanyl-2-fluorophenyl)prop-2-enoic acid
SMILESNc1ccc(SCc2ccccc2)c(F)c1/C=C/C(=O)O
InChIInChI=1S/C16H14FNO2S/c17-16-12(6-9-15(19)20)13(18)7-8-14(16)21-10-11-4-2-1-3-5-11/h1-9H,10,18H2,(H,19,20)/b9-6+
InChIKeyVSNFQEASGCILMF-RMKNXTFCSA-N
MW303.36 g/mol
LogP3.80
Rot. Bonds5

About (E)-3-(6-amino-3-benzylsulfanyl-2-fluorophenyl)prop-2-enoic acid

(E)-3-(6-amino-3-benzylsulfanyl-2-fluorophenyl)prop-2-enoic acid (PubChem CID 175393801) has the molecular formula C16H14FNO2S and a molecular weight of 303.36 g/mol. Its IUPAC name is (E)-3-(6-amino-3-benzylsulfanyl-2-fluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(6-amino-3-benzylsulfanyl-2-fluorophenyl)prop-2-enoic acid
PubChem CID175393801
Molecular FormulaC16H14FNO2S
Molecular Weight303.36 g/mol
Exact Mass303.07
IUPAC Name(E)-3-(6-amino-3-benzylsulfanyl-2-fluorophenyl)prop-2-enoic acid
SMILESNc1ccc(SCc2ccccc2)c(F)c1/C=C/C(=O)O
InChIInChI=1S/C16H14FNO2S/c17-16-12(6-9-15(19)20)13(18)7-8-14(16)21-10-11-4-2-1-3-5-11/h1-9H,10,18H2,(H,19,20)/b9-6+
InChIKeyVSNFQEASGCILMF-RMKNXTFCSA-N
XLogP3.80
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-amino-3-benzylsulfanyl-2-fluorophenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(6-amino-3-benzylsulfanyl-2-fluorophenyl)prop-2-enoic acid (CID 175393801) is (E)-3-(6-amino-3-benzylsulfanyl-2-fluorophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(6-amino-3-benzylsulfanyl-2-fluorophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(6-amino-3-benzylsulfanyl-2-fluorophenyl)prop-2-enoic acid is Nc1ccc(SCc2ccccc2)c(F)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(6-amino-3-benzylsulfanyl-2-fluorophenyl)prop-2-enoic acid?
The InChIKey is VSNFQEASGCILMF-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H14FNO2S/c17-16-12(6-9-15(19)20)13(18)7-8-14(16)21-10-11-4-2-1-3-5-11/h1-9H,10,18H2,(H,19,20)/b9-6+.
What are the key properties of (E)-3-(6-amino-3-benzylsulfanyl-2-fluorophenyl)prop-2-enoic acid?
(E)-3-(6-amino-3-benzylsulfanyl-2-fluorophenyl)prop-2-enoic acid has a molecular weight of 303.36 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-amino-3-benzylsulfanyl-2-fluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 175393801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).