1-[(4-fluorophenyl)methyl]azetidine-3-thiol;sulfuric acid

C10H14FNO4S2 — CID 87480565

IUPAC1-[(4-fluorophenyl)methyl]azetidine-3-thiol;sulfuric acid
SMILESFc1ccc(CN2CC(S)C2)cc1.O=S(=O)(O)O
InChIInChI=1S/C10H12FNS.H2O4S/c11-9-3-1-8(2-4-9)5-12-6-10(13)7-12;1-5(2,3)4/h1-4,10,13H,5-7H2;(H2,1,2,3,4)
InChIKeyXWLGLOVHCDNNRX-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.29
Rot. Bonds2

About 1-[(4-fluorophenyl)methyl]azetidine-3-thiol;sulfuric acid

1-[(4-fluorophenyl)methyl]azetidine-3-thiol;sulfuric acid (PubChem CID 87480565) has the molecular formula C10H14FNO4S2 and a molecular weight of 295.36 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]azetidine-3-thiol;sulfuric acid.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]azetidine-3-thiol;sulfuric acid
PubChem CID87480565
Molecular FormulaC10H14FNO4S2
Molecular Weight295.36 g/mol
Exact Mass295.03
IUPAC Name1-[(4-fluorophenyl)methyl]azetidine-3-thiol;sulfuric acid
SMILESFc1ccc(CN2CC(S)C2)cc1.O=S(=O)(O)O
InChIInChI=1S/C10H12FNS.H2O4S/c11-9-3-1-8(2-4-9)5-12-6-10(13)7-12;1-5(2,3)4/h1-4,10,13H,5-7H2;(H2,1,2,3,4)
InChIKeyXWLGLOVHCDNNRX-UHFFFAOYSA-N
XLogP1.29
TPSA77.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]azetidine-3-thiol;sulfuric acid?
The IUPAC name of 1-[(4-fluorophenyl)methyl]azetidine-3-thiol;sulfuric acid (CID 87480565) is 1-[(4-fluorophenyl)methyl]azetidine-3-thiol;sulfuric acid.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]azetidine-3-thiol;sulfuric acid?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]azetidine-3-thiol;sulfuric acid is Fc1ccc(CN2CC(S)C2)cc1.O=S(=O)(O)O.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]azetidine-3-thiol;sulfuric acid?
The InChIKey is XWLGLOVHCDNNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNS.H2O4S/c11-9-3-1-8(2-4-9)5-12-6-10(13)7-12;1-5(2,3)4/h1-4,10,13H,5-7H2;(H2,1,2,3,4).
What are the key properties of 1-[(4-fluorophenyl)methyl]azetidine-3-thiol;sulfuric acid?
1-[(4-fluorophenyl)methyl]azetidine-3-thiol;sulfuric acid has a molecular weight of 295.36 g/mol, XLogP of 1.29, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]azetidine-3-thiol;sulfuric acid is sourced from PubChem (CID 87480565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).