2-(2,5-dimethoxyphenyl)sulfanylacetate

C10H11O4S- — CID 6928078

IUPAC2-(2,5-dimethoxyphenyl)sulfanylacetate
SMILESCOc1ccc(OC)c(SCC(=O)[O-])c1
InChIInChI=1S/C10H12O4S/c1-13-7-3-4-8(14-2)9(5-7)15-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)/p-1
InChIKeyWLMYLHHXANUZIH-UHFFFAOYSA-M
MW227.26 g/mol
LogP0.55
Rot. Bonds5

About 2-(2,5-dimethoxyphenyl)sulfanylacetate

2-(2,5-dimethoxyphenyl)sulfanylacetate (PubChem CID 6928078) has the molecular formula C10H11O4S- and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-(2,5-dimethoxyphenyl)sulfanylacetate.

Molecular Properties

Compound Name2-(2,5-dimethoxyphenyl)sulfanylacetate
PubChem CID6928078
Molecular FormulaC10H11O4S-
Molecular Weight227.26 g/mol
Exact Mass227.04
IUPAC Name2-(2,5-dimethoxyphenyl)sulfanylacetate
SMILESCOc1ccc(OC)c(SCC(=O)[O-])c1
InChIInChI=1S/C10H12O4S/c1-13-7-3-4-8(14-2)9(5-7)15-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)/p-1
InChIKeyWLMYLHHXANUZIH-UHFFFAOYSA-M
XLogP0.55
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2,4-dimethoxyphenyl)sulfanylacetate
CID 117033993
1-[(2,5-dimethoxyphenyl)sulfanylmethyl]piperazine
CID 117033913
2-(2-methoxy-5-nitrophenyl)sulfanylacetic acid
CID 123275688
methyl 2-(2-methoxy-5-methylphenyl)sulfanylacetate
CID 117033992
3-amino-3-(2,5-dimethoxyphenyl)sulfanylpropanoic acid
CID 117034749
2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 7335677
2-(2-carbamoyl-5-ethoxyphenyl)sulfanylacetate
CID 6927748
2,4-dimethoxybenzoate
CID 6947027
2-(2-amino-5-methoxyphenyl)sulfanyl-N-methylacetamide
CID 79519027
1-(2,5-dimethoxyphenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 60625228
2-(4-methoxy-2-nitrophenyl)sulfanylacetic acid
CID 20522291
(3R)-3-azaniumyl-4-(2,4-dimethoxyphenyl)-4-oxobutanoate
CID 27282127

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxyphenyl)sulfanylacetate?
The IUPAC name of 2-(2,5-dimethoxyphenyl)sulfanylacetate (CID 6928078) is 2-(2,5-dimethoxyphenyl)sulfanylacetate.
What is the SMILES notation for 2-(2,5-dimethoxyphenyl)sulfanylacetate?
The canonical SMILES for 2-(2,5-dimethoxyphenyl)sulfanylacetate is COc1ccc(OC)c(SCC(=O)[O-])c1.
What is the InChIKey of 2-(2,5-dimethoxyphenyl)sulfanylacetate?
The InChIKey is WLMYLHHXANUZIH-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12O4S/c1-13-7-3-4-8(14-2)9(5-7)15-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)/p-1.
What are the key properties of 2-(2,5-dimethoxyphenyl)sulfanylacetate?
2-(2,5-dimethoxyphenyl)sulfanylacetate has a molecular weight of 227.26 g/mol, XLogP of 0.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxyphenyl)sulfanylacetate is sourced from PubChem (CID 6928078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).