2-[(4-amino-3-fluorophenyl)sulfanylmethyl]prop-2-enoic acid

C10H10FNO2S — CID 79140636

IUPAC2-[(4-amino-3-fluorophenyl)sulfanylmethyl]prop-2-enoic acid
SMILESC=C(CSc1ccc(N)c(F)c1)C(=O)O
InChIInChI=1S/C10H10FNO2S/c1-6(10(13)14)5-15-7-2-3-9(12)8(11)4-7/h2-4H,1,5,12H2,(H,13,14)
InChIKeyGKBMHCKDNDPSGQ-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.14
Rot. Bonds4

About 2-[(4-amino-3-fluorophenyl)sulfanylmethyl]prop-2-enoic acid

2-[(4-amino-3-fluorophenyl)sulfanylmethyl]prop-2-enoic acid (PubChem CID 79140636) has the molecular formula C10H10FNO2S and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-[(4-amino-3-fluorophenyl)sulfanylmethyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(4-amino-3-fluorophenyl)sulfanylmethyl]prop-2-enoic acid
PubChem CID79140636
Molecular FormulaC10H10FNO2S
Molecular Weight227.26 g/mol
Exact Mass227.04
IUPAC Name2-[(4-amino-3-fluorophenyl)sulfanylmethyl]prop-2-enoic acid
SMILESC=C(CSc1ccc(N)c(F)c1)C(=O)O
InChIInChI=1S/C10H10FNO2S/c1-6(10(13)14)5-15-7-2-3-9(12)8(11)4-7/h2-4H,1,5,12H2,(H,13,14)
InChIKeyGKBMHCKDNDPSGQ-UHFFFAOYSA-N
XLogP2.14
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.14
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

1-[2-(4-amino-3-fluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 79130465
2-[(2-amino-5-chlorophenyl)sulfanylmethyl]prop-2-enoic acid
CID 79528098
2-(4-amino-3-fluorophenyl)sulfanyl-N-tert-butylacetamide
CID 79141366
2-(4-amino-3-fluorophenyl)sulfanyl-N-(methylcarbamoyl)acetamide
CID 79140915
4-(4-amino-3-fluorophenyl)sulfanyl-2-methylbut-2-enoic acid
CID 79141091
(E)-4-(4-amino-3-fluorophenyl)sulfanylbut-2-enoic acid
CID 79141714
butyl 2-(4-amino-3-fluorophenyl)sulfanylacetate
CID 79141628
2-(4-amino-3-fluorophenyl)sulfanyl-N-prop-2-ynylacetamide
CID 79141742
1-[2-(4-amino-3-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 79141182
2-(4-amino-3-fluorophenyl)sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 79130934
2-(4-amino-3-fluorophenyl)sulfanyl-N-(4-bromo-2-fluorophenyl)acetamide
CID 79129889
methyl 3-(4-amino-3-fluorophenyl)sulfanylpropanoate
CID 79141965

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-3-fluorophenyl)sulfanylmethyl]prop-2-enoic acid?
The IUPAC name of 2-[(4-amino-3-fluorophenyl)sulfanylmethyl]prop-2-enoic acid (CID 79140636) is 2-[(4-amino-3-fluorophenyl)sulfanylmethyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(4-amino-3-fluorophenyl)sulfanylmethyl]prop-2-enoic acid?
The canonical SMILES for 2-[(4-amino-3-fluorophenyl)sulfanylmethyl]prop-2-enoic acid is C=C(CSc1ccc(N)c(F)c1)C(=O)O.
What is the InChIKey of 2-[(4-amino-3-fluorophenyl)sulfanylmethyl]prop-2-enoic acid?
The InChIKey is GKBMHCKDNDPSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO2S/c1-6(10(13)14)5-15-7-2-3-9(12)8(11)4-7/h2-4H,1,5,12H2,(H,13,14).
What are the key properties of 2-[(4-amino-3-fluorophenyl)sulfanylmethyl]prop-2-enoic acid?
2-[(4-amino-3-fluorophenyl)sulfanylmethyl]prop-2-enoic acid has a molecular weight of 227.26 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-3-fluorophenyl)sulfanylmethyl]prop-2-enoic acid is sourced from PubChem (CID 79140636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).