S-(4-methylphenyl) 2-(4-methylphenoxy)ethanethioate

C16H16O2S — CID 799745

IUPACS-(4-methylphenyl) 2-(4-methylphenoxy)ethanethioate
SMILESCc1ccc(OCC(=O)Sc2ccc(C)cc2)cc1
InChIInChI=1S/C16H16O2S/c1-12-3-7-14(8-4-12)18-11-16(17)19-15-9-5-13(2)6-10-15/h3-10H,11H2,1-2H3
InChIKeyCZXIQKHTDKBOPO-UHFFFAOYSA-N
MW272.37 g/mol
LogP4.00
Rot. Bonds4

About S-(4-methylphenyl) 2-(4-methylphenoxy)ethanethioate

S-(4-methylphenyl) 2-(4-methylphenoxy)ethanethioate (PubChem CID 799745) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is S-(4-methylphenyl) 2-(4-methylphenoxy)ethanethioate.

Molecular Properties

Compound NameS-(4-methylphenyl) 2-(4-methylphenoxy)ethanethioate
PubChem CID799745
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC NameS-(4-methylphenyl) 2-(4-methylphenoxy)ethanethioate
SMILESCc1ccc(OCC(=O)Sc2ccc(C)cc2)cc1
InChIInChI=1S/C16H16O2S/c1-12-3-7-14(8-4-12)18-11-16(17)19-15-9-5-13(2)6-10-15/h3-10H,11H2,1-2H3
InChIKeyCZXIQKHTDKBOPO-UHFFFAOYSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 54.00
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-(4-methylphenyl) 2-(4-methylphenoxy)ethanethioate?
The IUPAC name of S-(4-methylphenyl) 2-(4-methylphenoxy)ethanethioate (CID 799745) is S-(4-methylphenyl) 2-(4-methylphenoxy)ethanethioate.
What is the SMILES notation for S-(4-methylphenyl) 2-(4-methylphenoxy)ethanethioate?
The canonical SMILES for S-(4-methylphenyl) 2-(4-methylphenoxy)ethanethioate is Cc1ccc(OCC(=O)Sc2ccc(C)cc2)cc1.
What is the InChIKey of S-(4-methylphenyl) 2-(4-methylphenoxy)ethanethioate?
The InChIKey is CZXIQKHTDKBOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2S/c1-12-3-7-14(8-4-12)18-11-16(17)19-15-9-5-13(2)6-10-15/h3-10H,11H2,1-2H3.
What are the key properties of S-(4-methylphenyl) 2-(4-methylphenoxy)ethanethioate?
S-(4-methylphenyl) 2-(4-methylphenoxy)ethanethioate has a molecular weight of 272.37 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) 2-(4-methylphenoxy)ethanethioate is sourced from PubChem (CID 799745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).