S-pyridin-2-yl 5-[(4-fluorophenyl)methyl]furan-2-carbothioate

C17H12FNO2S — CID 21358921

IUPACS-pyridin-2-yl 5-[(4-fluorophenyl)methyl]furan-2-carbothioate
SMILESO=C(Sc1ccccn1)c1ccc(Cc2ccc(F)cc2)o1
InChIInChI=1S/C17H12FNO2S/c18-13-6-4-12(5-7-13)11-14-8-9-15(21-14)17(20)22-16-3-1-2-10-19-16/h1-10H,11H2
InChIKeyUTBPAVWLSKNRLZ-UHFFFAOYSA-N
MW313.35 g/mol
LogP4.34
Rot. Bonds4

About S-pyridin-2-yl 5-[(4-fluorophenyl)methyl]furan-2-carbothioate

S-pyridin-2-yl 5-[(4-fluorophenyl)methyl]furan-2-carbothioate (PubChem CID 21358921) has the molecular formula C17H12FNO2S and a molecular weight of 313.35 g/mol. Its IUPAC name is S-pyridin-2-yl 5-[(4-fluorophenyl)methyl]furan-2-carbothioate.

Molecular Properties

Compound NameS-pyridin-2-yl 5-[(4-fluorophenyl)methyl]furan-2-carbothioate
PubChem CID21358921
Molecular FormulaC17H12FNO2S
Molecular Weight313.35 g/mol
Exact Mass313.06
IUPAC NameS-pyridin-2-yl 5-[(4-fluorophenyl)methyl]furan-2-carbothioate
SMILESO=C(Sc1ccccn1)c1ccc(Cc2ccc(F)cc2)o1
InChIInChI=1S/C17H12FNO2S/c18-13-6-4-12(5-7-13)11-14-8-9-15(21-14)17(20)22-16-3-1-2-10-19-16/h1-10H,11H2
InChIKeyUTBPAVWLSKNRLZ-UHFFFAOYSA-N
XLogP4.34
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-pyridin-2-yl 5-[(4-fluorophenyl)methyl]furan-2-carbothioate?
The IUPAC name of S-pyridin-2-yl 5-[(4-fluorophenyl)methyl]furan-2-carbothioate (CID 21358921) is S-pyridin-2-yl 5-[(4-fluorophenyl)methyl]furan-2-carbothioate.
What is the SMILES notation for S-pyridin-2-yl 5-[(4-fluorophenyl)methyl]furan-2-carbothioate?
The canonical SMILES for S-pyridin-2-yl 5-[(4-fluorophenyl)methyl]furan-2-carbothioate is O=C(Sc1ccccn1)c1ccc(Cc2ccc(F)cc2)o1.
What is the InChIKey of S-pyridin-2-yl 5-[(4-fluorophenyl)methyl]furan-2-carbothioate?
The InChIKey is UTBPAVWLSKNRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO2S/c18-13-6-4-12(5-7-13)11-14-8-9-15(21-14)17(20)22-16-3-1-2-10-19-16/h1-10H,11H2.
What are the key properties of S-pyridin-2-yl 5-[(4-fluorophenyl)methyl]furan-2-carbothioate?
S-pyridin-2-yl 5-[(4-fluorophenyl)methyl]furan-2-carbothioate has a molecular weight of 313.35 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-pyridin-2-yl 5-[(4-fluorophenyl)methyl]furan-2-carbothioate is sourced from PubChem (CID 21358921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).