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

C16H14FNO2S — CID 175393808

IUPAC3-(6-amino-3-benzylsulfanyl-2-fluorophenyl)prop-2-enoic acid
SMILESNc1ccc(SCc2ccccc2)c(F)c1C=CC(=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)
InChIKeyVSNFQEASGCILMF-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.80
Rot. Bonds5

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

3-(6-amino-3-benzylsulfanyl-2-fluorophenyl)prop-2-enoic acid (PubChem CID 175393808) has the molecular formula C16H14FNO2S and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-(6-amino-3-benzylsulfanyl-2-fluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(6-amino-3-benzylsulfanyl-2-fluorophenyl)prop-2-enoic acid
PubChem CID175393808
Molecular FormulaC16H14FNO2S
Molecular Weight303.36 g/mol
Exact Mass303.07
IUPAC Name3-(6-amino-3-benzylsulfanyl-2-fluorophenyl)prop-2-enoic acid
SMILESNc1ccc(SCc2ccccc2)c(F)c1C=CC(=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)
InChIKeyVSNFQEASGCILMF-UHFFFAOYSA-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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Related Compounds

(Z)-3-(2-benzylsulfanyl-5-nitrophenyl)prop-2-enoic acid
CID 92909546
4-amino-3-benzylsulfanylbenzamide
CID 55189643
3-[2-amino-6-(dibenzylamino)phenyl]prop-2-enoic acid
CID 68858081
1-(3-benzylsulfanyl-6-chloro-2-fluorophenyl)ethanone
CID 171096419
(E)-3-[2,3,5,6-tetrafluoro-4-(3-phenylpropyl)phenyl]prop-2-enoic acid
CID 122214214
4-benzylsulfanyl-3-fluorobenzoic acid
CID 55106473
3-[5-[(2-chlorophenyl)sulfanylmethyl]-2-fluorophenyl]prop-2-enoic acid
CID 76996052
3-(2-amino-5-fluorophenyl)prop-2-enoic acid
CID 123339785
(3-amino-4-benzylsulfanylphenyl)methanol
CID 178200294
methyl 3-amino-4-benzylsulfanylbenzoate
CID 61312286
3-(2-amino-6-methylphenyl)prop-2-enoic acid
CID 169460334
2-[4-[(2-amino-5-fluorophenyl)sulfanylmethyl]phenyl]acetic acid
CID 105345258

Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-3-benzylsulfanyl-2-fluorophenyl)prop-2-enoic acid?
The IUPAC name of 3-(6-amino-3-benzylsulfanyl-2-fluorophenyl)prop-2-enoic acid (CID 175393808) is 3-(6-amino-3-benzylsulfanyl-2-fluorophenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(6-amino-3-benzylsulfanyl-2-fluorophenyl)prop-2-enoic acid?
The canonical SMILES for 3-(6-amino-3-benzylsulfanyl-2-fluorophenyl)prop-2-enoic acid is Nc1ccc(SCc2ccccc2)c(F)c1C=CC(=O)O.
What is the InChIKey of 3-(6-amino-3-benzylsulfanyl-2-fluorophenyl)prop-2-enoic acid?
The InChIKey is VSNFQEASGCILMF-UHFFFAOYSA-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).
What are the key properties of 3-(6-amino-3-benzylsulfanyl-2-fluorophenyl)prop-2-enoic acid?
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 3-(6-amino-3-benzylsulfanyl-2-fluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 175393808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).