S-phenyl 6-oxohexanethioate

C12H14O2S — CID 14247645

IUPACS-phenyl 6-oxohexanethioate
SMILESO=CCCCCC(=O)Sc1ccccc1
InChIInChI=1S/C12H14O2S/c13-10-6-2-5-9-12(14)15-11-7-3-1-4-8-11/h1,3-4,7-8,10H,2,5-6,9H2
InChIKeyDRRNRIVXBQKOGM-UHFFFAOYSA-N
MW222.31 g/mol
LogP3.06
Rot. Bonds6

About S-phenyl 6-oxohexanethioate

S-phenyl 6-oxohexanethioate (PubChem CID 14247645) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is S-phenyl 6-oxohexanethioate.

Molecular Properties

Compound NameS-phenyl 6-oxohexanethioate
PubChem CID14247645
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC NameS-phenyl 6-oxohexanethioate
SMILESO=CCCCCC(=O)Sc1ccccc1
InChIInChI=1S/C12H14O2S/c13-10-6-2-5-9-12(14)15-11-7-3-1-4-8-11/h1,3-4,7-8,10H,2,5-6,9H2
InChIKeyDRRNRIVXBQKOGM-UHFFFAOYSA-N
XLogP3.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-phenyl 6-oxohexanethioate?
The IUPAC name of S-phenyl 6-oxohexanethioate (CID 14247645) is S-phenyl 6-oxohexanethioate.
What is the SMILES notation for S-phenyl 6-oxohexanethioate?
The canonical SMILES for S-phenyl 6-oxohexanethioate is O=CCCCCC(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl 6-oxohexanethioate?
The InChIKey is DRRNRIVXBQKOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c13-10-6-2-5-9-12(14)15-11-7-3-1-4-8-11/h1,3-4,7-8,10H,2,5-6,9H2.
What are the key properties of S-phenyl 6-oxohexanethioate?
S-phenyl 6-oxohexanethioate has a molecular weight of 222.31 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 6-oxohexanethioate is sourced from PubChem (CID 14247645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).