4-(2-amino-3-fluoro-5-nitrophenyl)but-3-ene-1-thiol

C10H11FN2O2S — CID 170478924

IUPAC4-(2-amino-3-fluoro-5-nitrophenyl)but-3-ene-1-thiol
SMILESNc1c(F)cc([N+](=O)[O-])cc1C=CCCS
InChIInChI=1S/C10H11FN2O2S/c11-9-6-8(13(14)15)5-7(10(9)12)3-1-2-4-16/h1,3,5-6,16H,2,4,12H2
InChIKeyKHIUHWOQCZACKM-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.65
Rot. Bonds4

About 4-(2-amino-3-fluoro-5-nitrophenyl)but-3-ene-1-thiol

4-(2-amino-3-fluoro-5-nitrophenyl)but-3-ene-1-thiol (PubChem CID 170478924) has the molecular formula C10H11FN2O2S and a molecular weight of 242.28 g/mol. Its IUPAC name is 4-(2-amino-3-fluoro-5-nitrophenyl)but-3-ene-1-thiol.

Molecular Properties

Compound Name4-(2-amino-3-fluoro-5-nitrophenyl)but-3-ene-1-thiol
PubChem CID170478924
Molecular FormulaC10H11FN2O2S
Molecular Weight242.28 g/mol
Exact Mass242.05
IUPAC Name4-(2-amino-3-fluoro-5-nitrophenyl)but-3-ene-1-thiol
SMILESNc1c(F)cc([N+](=O)[O-])cc1C=CCCS
InChIInChI=1S/C10H11FN2O2S/c11-9-6-8(13(14)15)5-7(10(9)12)3-1-2-4-16/h1,3,5-6,16H,2,4,12H2
InChIKeyKHIUHWOQCZACKM-UHFFFAOYSA-N
XLogP2.65
TPSA69.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-3-fluoro-5-nitrophenyl)but-3-ene-1-thiol?
The IUPAC name of 4-(2-amino-3-fluoro-5-nitrophenyl)but-3-ene-1-thiol (CID 170478924) is 4-(2-amino-3-fluoro-5-nitrophenyl)but-3-ene-1-thiol.
What is the SMILES notation for 4-(2-amino-3-fluoro-5-nitrophenyl)but-3-ene-1-thiol?
The canonical SMILES for 4-(2-amino-3-fluoro-5-nitrophenyl)but-3-ene-1-thiol is Nc1c(F)cc([N+](=O)[O-])cc1C=CCCS.
What is the InChIKey of 4-(2-amino-3-fluoro-5-nitrophenyl)but-3-ene-1-thiol?
The InChIKey is KHIUHWOQCZACKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O2S/c11-9-6-8(13(14)15)5-7(10(9)12)3-1-2-4-16/h1,3,5-6,16H,2,4,12H2.
What are the key properties of 4-(2-amino-3-fluoro-5-nitrophenyl)but-3-ene-1-thiol?
4-(2-amino-3-fluoro-5-nitrophenyl)but-3-ene-1-thiol has a molecular weight of 242.28 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-3-fluoro-5-nitrophenyl)but-3-ene-1-thiol is sourced from PubChem (CID 170478924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).