S-phenyl 6-oxopyran-2-carbothioate

C12H8O3S — CID 2739560

IUPACS-phenyl 6-oxopyran-2-carbothioate
SMILESO=C(Sc1ccccc1)c1cccc(=O)o1
InChIInChI=1S/C12H8O3S/c13-11-8-4-7-10(15-11)12(14)16-9-5-2-1-3-6-9/h1-8H
InChIKeyVQUVPPJFCVSLBS-UHFFFAOYSA-N
MW232.26 g/mol
LogP2.57
Rot. Bonds2

About S-phenyl 6-oxopyran-2-carbothioate

S-phenyl 6-oxopyran-2-carbothioate (PubChem CID 2739560) has the molecular formula C12H8O3S and a molecular weight of 232.26 g/mol. Its IUPAC name is S-phenyl 6-oxopyran-2-carbothioate.

Molecular Properties

Compound NameS-phenyl 6-oxopyran-2-carbothioate
PubChem CID2739560
Molecular FormulaC12H8O3S
Molecular Weight232.26 g/mol
Exact Mass232.02
IUPAC NameS-phenyl 6-oxopyran-2-carbothioate
SMILESO=C(Sc1ccccc1)c1cccc(=O)o1
InChIInChI=1S/C12H8O3S/c13-11-8-4-7-10(15-11)12(14)16-9-5-2-1-3-6-9/h1-8H
InChIKeyVQUVPPJFCVSLBS-UHFFFAOYSA-N
XLogP2.57
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 52.57
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-phenyl 6-oxopyran-2-carbothioate?
The IUPAC name of S-phenyl 6-oxopyran-2-carbothioate (CID 2739560) is S-phenyl 6-oxopyran-2-carbothioate.
What is the SMILES notation for S-phenyl 6-oxopyran-2-carbothioate?
The canonical SMILES for S-phenyl 6-oxopyran-2-carbothioate is O=C(Sc1ccccc1)c1cccc(=O)o1.
What is the InChIKey of S-phenyl 6-oxopyran-2-carbothioate?
The InChIKey is VQUVPPJFCVSLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O3S/c13-11-8-4-7-10(15-11)12(14)16-9-5-2-1-3-6-9/h1-8H.
What are the key properties of S-phenyl 6-oxopyran-2-carbothioate?
S-phenyl 6-oxopyran-2-carbothioate has a molecular weight of 232.26 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 6-oxopyran-2-carbothioate is sourced from PubChem (CID 2739560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).