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

2,6-Dimethylthiophenol
CID 61045
Thiochromen-2-one
CID 10953838
2-((2-Methylphenyl)sulfanyl)acetic acid
CID 824427
S-(4-Methylphenyl) ethanethioate
CID 82629
1-Methyl-2-(methylsulfanyl)benzene
CID 259743
2,6-Dimethylthioanisole
CID 525338
2,4-Dimethylthioanisole
CID 305841
2,2,6-Trimethylthiochromene 1-oxide
CID 4143337
3-(2,6-Dimethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-one
CID 76320290
3-(2,4-Dimethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-one
CID 76327478
S-benzyl ethanethioate
CID 10920881
2-[(2,4-Dimethylphenyl)sulfanyl]acetic acid
CID 347970

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).