(2-ethyl-3,4-dimethoxyphenyl)sulfanyl acetate

C12H16O4S — CID 175747289

IUPAC(2-ethyl-3,4-dimethoxyphenyl)sulfanyl acetate
SMILESCCc1c(SOC(C)=O)ccc(OC)c1OC
InChIInChI=1S/C12H16O4S/c1-5-9-11(17-16-8(2)13)7-6-10(14-3)12(9)15-4/h6-7H,5H2,1-4H3
InChIKeyYAGLPXNRSSRPQS-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.84
Rot. Bonds5

About (2-ethyl-3,4-dimethoxyphenyl)sulfanyl acetate

(2-ethyl-3,4-dimethoxyphenyl)sulfanyl acetate (PubChem CID 175747289) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is (2-ethyl-3,4-dimethoxyphenyl)sulfanyl acetate.

Molecular Properties

Compound Name(2-ethyl-3,4-dimethoxyphenyl)sulfanyl acetate
PubChem CID175747289
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name(2-ethyl-3,4-dimethoxyphenyl)sulfanyl acetate
SMILESCCc1c(SOC(C)=O)ccc(OC)c1OC
InChIInChI=1S/C12H16O4S/c1-5-9-11(17-16-8(2)13)7-6-10(14-3)12(9)15-4/h6-7H,5H2,1-4H3
InChIKeyYAGLPXNRSSRPQS-UHFFFAOYSA-N
XLogP2.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-(2-ethyl-3,4-dimethoxyphenyl)acetic acid
CID 117350529
1-(2-ethyl-3,4-dimethoxyphenyl)ethanol
CID 84677809
ethane;2-(2-ethyl-3,4-dimethoxyphenyl)butanamide
CID 143569766
(4-acetyl-3-ethyl-2-methoxyphenyl) ethaneperoxoate
CID 151587520
azane;3-(2-ethyl-3,4-dimethoxyphenyl)prop-2-enamide
CID 174556728
2-amino-3-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid
CID 117385932
3-(3,4-diethyl-2-methoxyphenoxy)-3-oxopropanoic acid
CID 67244042
(2-ethyl-3-fluoro-4-methoxyphenyl) acetate
CID 18466568
(2-ethyl-3,4-dimethoxyphenyl)sulfonyl-methylcarbamic acid
CID 70021963
2-ethyl-3,6-dimethoxybenzoic acid
CID 84677566
1-[3,4-dimethoxy-2-(methoxymethyl)phenyl]propan-2-one
CID 117349006
(2-acetyloxy-3,4-diethylphenyl) acetate
CID 18540629

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-3,4-dimethoxyphenyl)sulfanyl acetate?
The IUPAC name of (2-ethyl-3,4-dimethoxyphenyl)sulfanyl acetate (CID 175747289) is (2-ethyl-3,4-dimethoxyphenyl)sulfanyl acetate.
What is the SMILES notation for (2-ethyl-3,4-dimethoxyphenyl)sulfanyl acetate?
The canonical SMILES for (2-ethyl-3,4-dimethoxyphenyl)sulfanyl acetate is CCc1c(SOC(C)=O)ccc(OC)c1OC.
What is the InChIKey of (2-ethyl-3,4-dimethoxyphenyl)sulfanyl acetate?
The InChIKey is YAGLPXNRSSRPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-5-9-11(17-16-8(2)13)7-6-10(14-3)12(9)15-4/h6-7H,5H2,1-4H3.
What are the key properties of (2-ethyl-3,4-dimethoxyphenyl)sulfanyl acetate?
(2-ethyl-3,4-dimethoxyphenyl)sulfanyl acetate has a molecular weight of 256.32 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-3,4-dimethoxyphenyl)sulfanyl acetate is sourced from PubChem (CID 175747289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).