S-(2,6-dimethylphenyl) ethanethioate

C10H12OS — CID 14148890

IUPACS-(2,6-dimethylphenyl) ethanethioate
SMILESCC(=O)Sc1c(C)cccc1C
InChIInChI=1S/C10H12OS/c1-7-5-4-6-8(2)10(7)12-9(3)11/h4-6H,1-3H3
InChIKeyUWFDUOBIXFDFCT-UHFFFAOYSA-N
MW180.27 g/mol
LogP2.94
Rot. Bonds1

About S-(2,6-dimethylphenyl) ethanethioate

S-(2,6-dimethylphenyl) ethanethioate (PubChem CID 14148890) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is S-(2,6-dimethylphenyl) ethanethioate.

Molecular Properties

Compound NameS-(2,6-dimethylphenyl) ethanethioate
PubChem CID14148890
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC NameS-(2,6-dimethylphenyl) ethanethioate
SMILESCC(=O)Sc1c(C)cccc1C
InChIInChI=1S/C10H12OS/c1-7-5-4-6-8(2)10(7)12-9(3)11/h4-6H,1-3H3
InChIKeyUWFDUOBIXFDFCT-UHFFFAOYSA-N
XLogP2.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-[2,6-bis(2,6-dimethylphenyl)phenyl] ethanethioate
CID 10808507
N-[(2,6-dimethylphenyl)sulfanylcarbamoyl]acetamide
CID 123582204
1-(2,6-dimethylphenyl)-1-methoxypropan-2-one
CID 83224357
2,6-dimethylbenzoyl iodide
CID 87941795
S-(3-chloro-2-methylphenyl) ethanethioate
CID 91657674
carbanide;1-(2,6-dimethylphenyl)ethanone;yttrium
CID 159397931
2-[2-(2,6-dimethylphenyl)sulfanylethylsulfanyl]-1,3-dimethylbenzene
CID 54047328
acetic acid;(2,6-dimethylphenyl)methanol
CID 71387321
2,3-dimethylbenzoyl iodide
CID 87941796
2,6-dimethylbenzoyl fluoride
CID 23235034
2,6-dimethylbenzenecarbothioic S-acid
CID 91881639
S-(2-formyl-6-methoxyphenyl) ethanethioate
CID 91264360

Frequently Asked Questions

What is the IUPAC name of S-(2,6-dimethylphenyl) ethanethioate?
The IUPAC name of S-(2,6-dimethylphenyl) ethanethioate (CID 14148890) is S-(2,6-dimethylphenyl) ethanethioate.
What is the SMILES notation for S-(2,6-dimethylphenyl) ethanethioate?
The canonical SMILES for S-(2,6-dimethylphenyl) ethanethioate is CC(=O)Sc1c(C)cccc1C.
What is the InChIKey of S-(2,6-dimethylphenyl) ethanethioate?
The InChIKey is UWFDUOBIXFDFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c1-7-5-4-6-8(2)10(7)12-9(3)11/h4-6H,1-3H3.
What are the key properties of S-(2,6-dimethylphenyl) ethanethioate?
S-(2,6-dimethylphenyl) ethanethioate has a molecular weight of 180.27 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2,6-dimethylphenyl) ethanethioate is sourced from PubChem (CID 14148890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).