S-pyrimidin-2-yl 4-fluorobenzenecarbothioate

C11H7FN2OS — CID 2303327

IUPACS-pyrimidin-2-yl 4-fluorobenzenecarbothioate
SMILESO=C(Sc1ncccn1)c1ccc(F)cc1
InChIInChI=1S/C11H7FN2OS/c12-9-4-2-8(3-5-9)10(15)16-11-13-6-1-7-14-11/h1-7H
InChIKeyYCZHHEPMRHPSBK-UHFFFAOYSA-N
MW234.26 g/mol
LogP2.55
Rot. Bonds2

About S-pyrimidin-2-yl 4-fluorobenzenecarbothioate

S-pyrimidin-2-yl 4-fluorobenzenecarbothioate (PubChem CID 2303327) has the molecular formula C11H7FN2OS and a molecular weight of 234.26 g/mol. Its IUPAC name is S-pyrimidin-2-yl 4-fluorobenzenecarbothioate.

Molecular Properties

Compound NameS-pyrimidin-2-yl 4-fluorobenzenecarbothioate
PubChem CID2303327
Molecular FormulaC11H7FN2OS
Molecular Weight234.26 g/mol
Exact Mass234.03
IUPAC NameS-pyrimidin-2-yl 4-fluorobenzenecarbothioate
SMILESO=C(Sc1ncccn1)c1ccc(F)cc1
InChIInChI=1S/C11H7FN2OS/c12-9-4-2-8(3-5-9)10(15)16-11-13-6-1-7-14-11/h1-7H
InChIKeyYCZHHEPMRHPSBK-UHFFFAOYSA-N
XLogP2.55
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 52.55
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-pyrimidin-2-yl 4-fluorobenzenecarbothioate?
The IUPAC name of S-pyrimidin-2-yl 4-fluorobenzenecarbothioate (CID 2303327) is S-pyrimidin-2-yl 4-fluorobenzenecarbothioate.
What is the SMILES notation for S-pyrimidin-2-yl 4-fluorobenzenecarbothioate?
The canonical SMILES for S-pyrimidin-2-yl 4-fluorobenzenecarbothioate is O=C(Sc1ncccn1)c1ccc(F)cc1.
What is the InChIKey of S-pyrimidin-2-yl 4-fluorobenzenecarbothioate?
The InChIKey is YCZHHEPMRHPSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN2OS/c12-9-4-2-8(3-5-9)10(15)16-11-13-6-1-7-14-11/h1-7H.
What are the key properties of S-pyrimidin-2-yl 4-fluorobenzenecarbothioate?
S-pyrimidin-2-yl 4-fluorobenzenecarbothioate has a molecular weight of 234.26 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-pyrimidin-2-yl 4-fluorobenzenecarbothioate is sourced from PubChem (CID 2303327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).