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

C16H16O2S — CID 800081

IUPACS-(4-methylphenyl) 2-(2-methylphenoxy)ethanethioate
SMILESCc1ccc(SC(=O)COc2ccccc2C)cc1
InChIInChI=1S/C16H16O2S/c1-12-7-9-14(10-8-12)19-16(17)11-18-15-6-4-3-5-13(15)2/h3-10H,11H2,1-2H3
InChIKeyWXHKGWWKOJEGNC-UHFFFAOYSA-N
MW272.37 g/mol
LogP4.00
Rot. Bonds4

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

S-(4-methylphenyl) 2-(2-methylphenoxy)ethanethioate (PubChem CID 800081) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is S-(4-methylphenyl) 2-(2-methylphenoxy)ethanethioate.

Molecular Properties

Compound NameS-(4-methylphenyl) 2-(2-methylphenoxy)ethanethioate
PubChem CID800081
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC NameS-(4-methylphenyl) 2-(2-methylphenoxy)ethanethioate
SMILESCc1ccc(SC(=O)COc2ccccc2C)cc1
InChIInChI=1S/C16H16O2S/c1-12-7-9-14(10-8-12)19-16(17)11-18-15-6-4-3-5-13(15)2/h3-10H,11H2,1-2H3
InChIKeyWXHKGWWKOJEGNC-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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Related Compounds

S-(4-methylphenyl) 2-quinolin-8-yloxyethanethioate
CID 10267346
sodium 2-(2-methylphenoxy)acetate
CID 23664336
lithium 2-(2-methylphenoxy)acetate
CID 19205696
methane;1-methyl-2-[(2-methylphenoxy)methoxy]benzene;1,4-xylene
CID 162159087
2-(2-methylphenoxy)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 94012505
[4-[4-[2-(2-methylphenoxy)acetyl]oxyphenyl]phenyl] 2-(2-methylphenoxy)acetate
CID 2180640
2-(2-methylphenoxy)-N-pentylacetamide
CID 110756249
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 39572448
(2-ethoxy-2-oxoethyl) 2-(2-methylphenoxy)acetate
CID 177256243
N-[(2S)-3-methylbutan-2-yl]-2-(2-methylphenoxy)acetamide
CID 94223613
1-methyl-2-(2-methylprop-2-enoxy)benzene
CID 4157656
methyl 2-ethyl-2-[[2-(2-methylphenoxy)acetyl]amino]butanoate
CID 100627144

Frequently Asked Questions

What is the IUPAC name of S-(4-methylphenyl) 2-(2-methylphenoxy)ethanethioate?
The IUPAC name of S-(4-methylphenyl) 2-(2-methylphenoxy)ethanethioate (CID 800081) is S-(4-methylphenyl) 2-(2-methylphenoxy)ethanethioate.
What is the SMILES notation for S-(4-methylphenyl) 2-(2-methylphenoxy)ethanethioate?
The canonical SMILES for S-(4-methylphenyl) 2-(2-methylphenoxy)ethanethioate is Cc1ccc(SC(=O)COc2ccccc2C)cc1.
What is the InChIKey of S-(4-methylphenyl) 2-(2-methylphenoxy)ethanethioate?
The InChIKey is WXHKGWWKOJEGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2S/c1-12-7-9-14(10-8-12)19-16(17)11-18-15-6-4-3-5-13(15)2/h3-10H,11H2,1-2H3.
What are the key properties of S-(4-methylphenyl) 2-(2-methylphenoxy)ethanethioate?
S-(4-methylphenyl) 2-(2-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-(2-methylphenoxy)ethanethioate is sourced from PubChem (CID 800081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).