S-pyrimidin-2-yl benzenecarbothioate

C11H8N2OS — CID 3599516

IUPACS-pyrimidin-2-yl benzenecarbothioate
SMILESO=C(Sc1ncccn1)c1ccccc1
InChIInChI=1S/C11H8N2OS/c14-10(9-5-2-1-3-6-9)15-11-12-7-4-8-13-11/h1-8H
InChIKeyRFGZRWQZNVPCTR-UHFFFAOYSA-N
MW216.26 g/mol
LogP2.41
Rot. Bonds2

About S-pyrimidin-2-yl benzenecarbothioate

S-pyrimidin-2-yl benzenecarbothioate (PubChem CID 3599516) has the molecular formula C11H8N2OS and a molecular weight of 216.26 g/mol. Its IUPAC name is S-pyrimidin-2-yl benzenecarbothioate.

Molecular Properties

Compound NameS-pyrimidin-2-yl benzenecarbothioate
PubChem CID3599516
Molecular FormulaC11H8N2OS
Molecular Weight216.26 g/mol
Exact Mass216.04
IUPAC NameS-pyrimidin-2-yl benzenecarbothioate
SMILESO=C(Sc1ncccn1)c1ccccc1
InChIInChI=1S/C11H8N2OS/c14-10(9-5-2-1-3-6-9)15-11-12-7-4-8-13-11/h1-8H
InChIKeyRFGZRWQZNVPCTR-UHFFFAOYSA-N
XLogP2.41
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 52.41
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 benzenecarbothioate?
The IUPAC name of S-pyrimidin-2-yl benzenecarbothioate (CID 3599516) is S-pyrimidin-2-yl benzenecarbothioate.
What is the SMILES notation for S-pyrimidin-2-yl benzenecarbothioate?
The canonical SMILES for S-pyrimidin-2-yl benzenecarbothioate is O=C(Sc1ncccn1)c1ccccc1.
What is the InChIKey of S-pyrimidin-2-yl benzenecarbothioate?
The InChIKey is RFGZRWQZNVPCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2OS/c14-10(9-5-2-1-3-6-9)15-11-12-7-4-8-13-11/h1-8H.
What are the key properties of S-pyrimidin-2-yl benzenecarbothioate?
S-pyrimidin-2-yl benzenecarbothioate has a molecular weight of 216.26 g/mol, XLogP of 2.41, 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 benzenecarbothioate is sourced from PubChem (CID 3599516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).