S-(3-methylphenyl) ethanethioate

C9H10OS — CID 14569453

IUPACS-(3-methylphenyl) ethanethioate
SMILESCC(=O)Sc1cccc(C)c1
InChIInChI=1S/C9H10OS/c1-7-4-3-5-9(6-7)11-8(2)10/h3-6H,1-2H3
InChIKeyNEVMSQGKIHMDNC-UHFFFAOYSA-N
MW166.24 g/mol
LogP2.63
Rot. Bonds1

About S-(3-methylphenyl) ethanethioate

S-(3-methylphenyl) ethanethioate (PubChem CID 14569453) has the molecular formula C9H10OS and a molecular weight of 166.24 g/mol. Its IUPAC name is S-(3-methylphenyl) ethanethioate.

Molecular Properties

Compound NameS-(3-methylphenyl) ethanethioate
PubChem CID14569453
Molecular FormulaC9H10OS
Molecular Weight166.24 g/mol
Exact Mass166.05
IUPAC NameS-(3-methylphenyl) ethanethioate
SMILESCC(=O)Sc1cccc(C)c1
InChIInChI=1S/C9H10OS/c1-7-4-3-5-9(6-7)11-8(2)10/h3-6H,1-2H3
InChIKeyNEVMSQGKIHMDNC-UHFFFAOYSA-N
XLogP2.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.24
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3-methylphenyl) ethanethioate?
The IUPAC name of S-(3-methylphenyl) ethanethioate (CID 14569453) is S-(3-methylphenyl) ethanethioate.
What is the SMILES notation for S-(3-methylphenyl) ethanethioate?
The canonical SMILES for S-(3-methylphenyl) ethanethioate is CC(=O)Sc1cccc(C)c1.
What is the InChIKey of S-(3-methylphenyl) ethanethioate?
The InChIKey is NEVMSQGKIHMDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10OS/c1-7-4-3-5-9(6-7)11-8(2)10/h3-6H,1-2H3.
What are the key properties of S-(3-methylphenyl) ethanethioate?
S-(3-methylphenyl) ethanethioate has a molecular weight of 166.24 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-methylphenyl) ethanethioate is sourced from PubChem (CID 14569453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).