S-(2,4-dimethoxyphenyl) ethanethioate

C10H12O3S — CID 91656983

IUPACS-(2,4-dimethoxyphenyl) ethanethioate
SMILESCOc1ccc(SC(C)=O)c(OC)c1
InChIInChI=1S/C10H12O3S/c1-7(11)14-10-5-4-8(12-2)6-9(10)13-3/h4-6H,1-3H3
InChIKeyWIAXICPTGBGNPM-UHFFFAOYSA-N
MW212.27 g/mol
LogP2.34
Rot. Bonds3

About S-(2,4-dimethoxyphenyl) ethanethioate

S-(2,4-dimethoxyphenyl) ethanethioate (PubChem CID 91656983) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is S-(2,4-dimethoxyphenyl) ethanethioate.

Molecular Properties

Compound NameS-(2,4-dimethoxyphenyl) ethanethioate
PubChem CID91656983
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC NameS-(2,4-dimethoxyphenyl) ethanethioate
SMILESCOc1ccc(SC(C)=O)c(OC)c1
InChIInChI=1S/C10H12O3S/c1-7(11)14-10-5-4-8(12-2)6-9(10)13-3/h4-6H,1-3H3
InChIKeyWIAXICPTGBGNPM-UHFFFAOYSA-N
XLogP2.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2,4-dimethoxyphenyl)sulfanylacetate
CID 117033993
3-(2,4-dimethoxyphenyl)sulfanylbutanoic acid
CID 117033490
1-(difluoromethylsulfanyl)-2,4-dimethoxybenzene
CID 82079729
(4R)-4-(2,4-dimethoxyphenyl)-4-hydroxybutan-2-one
CID 131874680
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
3-(2,5-dimethoxyphenyl)pentane-2,4-dione
CID 98661157
[2-(2-acetyloxy-4-methoxybenzoyl)-5-methoxyphenyl] acetate
CID 121279078
4-amino-4-(2,4-dimethoxyphenyl)butan-2-one
CID 116940526
2,4-dimethoxybenzoate
CID 6947027
S-(2-formyl-4-methoxyphenyl) N,N-dimethylcarbamothioate
CID 121223557
2-(2,4-dimethoxyphenyl)-3-oxobutanenitrile
CID 18406989

Frequently Asked Questions

What is the IUPAC name of S-(2,4-dimethoxyphenyl) ethanethioate?
The IUPAC name of S-(2,4-dimethoxyphenyl) ethanethioate (CID 91656983) is S-(2,4-dimethoxyphenyl) ethanethioate.
What is the SMILES notation for S-(2,4-dimethoxyphenyl) ethanethioate?
The canonical SMILES for S-(2,4-dimethoxyphenyl) ethanethioate is COc1ccc(SC(C)=O)c(OC)c1.
What is the InChIKey of S-(2,4-dimethoxyphenyl) ethanethioate?
The InChIKey is WIAXICPTGBGNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S/c1-7(11)14-10-5-4-8(12-2)6-9(10)13-3/h4-6H,1-3H3.
What are the key properties of S-(2,4-dimethoxyphenyl) ethanethioate?
S-(2,4-dimethoxyphenyl) ethanethioate has a molecular weight of 212.27 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2,4-dimethoxyphenyl) ethanethioate is sourced from PubChem (CID 91656983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).