S-(7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenecarbothioate

C15H12O2S — CID 917183

IUPACS-(7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenecarbothioate
SMILESCc1ccc(C(=O)Sc2cccccc2=O)cc1
InChIInChI=1S/C15H12O2S/c1-11-7-9-12(10-8-11)15(17)18-14-6-4-2-3-5-13(14)16/h2-10H,1H3
InChIKeyPRJAFFSLMQEXNC-UHFFFAOYSA-N
MW256.33 g/mol
LogP3.29
Rot. Bonds2

About S-(7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenecarbothioate

S-(7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenecarbothioate (PubChem CID 917183) has the molecular formula C15H12O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is S-(7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenecarbothioate.

Molecular Properties

Compound NameS-(7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenecarbothioate
PubChem CID917183
Molecular FormulaC15H12O2S
Molecular Weight256.33 g/mol
Exact Mass256.06
IUPAC NameS-(7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenecarbothioate
SMILESCc1ccc(C(=O)Sc2cccccc2=O)cc1
InChIInChI=1S/C15H12O2S/c1-11-7-9-12(10-8-11)15(17)18-14-6-4-2-3-5-13(14)16/h2-10H,1H3
InChIKeyPRJAFFSLMQEXNC-UHFFFAOYSA-N
XLogP3.29
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenecarbothioate?
The IUPAC name of S-(7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenecarbothioate (CID 917183) is S-(7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenecarbothioate.
What is the SMILES notation for S-(7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenecarbothioate?
The canonical SMILES for S-(7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenecarbothioate is Cc1ccc(C(=O)Sc2cccccc2=O)cc1.
What is the InChIKey of S-(7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenecarbothioate?
The InChIKey is PRJAFFSLMQEXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O2S/c1-11-7-9-12(10-8-11)15(17)18-14-6-4-2-3-5-13(14)16/h2-10H,1H3.
What are the key properties of S-(7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenecarbothioate?
S-(7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenecarbothioate has a molecular weight of 256.33 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenecarbothioate is sourced from PubChem (CID 917183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).