2-[(2,3,4-trimethoxyphenyl)methylsulfanyl]acetic acid

C12H16O5S — CID 24754535

IUPAC2-[(2,3,4-trimethoxyphenyl)methylsulfanyl]acetic acid
SMILESCOc1ccc(CSCC(=O)O)c(OC)c1OC
InChIInChI=1S/C12H16O5S/c1-15-9-5-4-8(6-18-7-10(13)14)11(16-2)12(9)17-3/h4-5H,6-7H2,1-3H3,(H,13,14)
InChIKeyAQLSPZSWZJHFHS-UHFFFAOYSA-N
MW272.32 g/mol
LogP2.03
Rot. Bonds7

About 2-[(2,3,4-trimethoxyphenyl)methylsulfanyl]acetic acid

2-[(2,3,4-trimethoxyphenyl)methylsulfanyl]acetic acid (PubChem CID 24754535) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is 2-[(2,3,4-trimethoxyphenyl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(2,3,4-trimethoxyphenyl)methylsulfanyl]acetic acid
PubChem CID24754535
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Name2-[(2,3,4-trimethoxyphenyl)methylsulfanyl]acetic acid
SMILESCOc1ccc(CSCC(=O)O)c(OC)c1OC
InChIInChI=1S/C12H16O5S/c1-15-9-5-4-8(6-18-7-10(13)14)11(16-2)12(9)17-3/h4-5H,6-7H2,1-3H3,(H,13,14)
InChIKeyAQLSPZSWZJHFHS-UHFFFAOYSA-N
XLogP2.03
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide
CID 94049662
2-[(4-methylphenyl)methylsulfanyl]-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide
CID 94043023
2-[(4-methoxy-3-methylphenyl)methylsulfanyl]acetic acid
CID 931256
1-phenyl-2-(2,3,4-trimethoxyphenyl)ethanone
CID 10108046
N-[(2,3,4-trimethoxyphenyl)methyl]acetamide
CID 18425632
2-[3-(2,3,4-trimethoxyphenyl)propanoylamino]acetic acid
CID 119171700
4-[(2,3,4-trimethoxyphenyl)methylamino]butanoic acid
CID 60782759
2-amino-2-methyl-4-[(2,3,4-trimethoxyphenyl)methyl]hexanoic acid
CID 150246943
3-(2-hydroxy-3,4-dimethoxyphenyl)propanoic acid
CID 117325047
2-[(2-ethoxy-5-hydroxyphenyl)methylsulfanyl]acetic acid
CID 68831855
2-(3,4-dimethoxy-2-nitrophenyl)acetic acid
CID 68912474
2-[2-(2-methoxyphenyl)ethylsulfanyl]acetic acid
CID 94768509

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3,4-trimethoxyphenyl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(2,3,4-trimethoxyphenyl)methylsulfanyl]acetic acid (CID 24754535) is 2-[(2,3,4-trimethoxyphenyl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(2,3,4-trimethoxyphenyl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(2,3,4-trimethoxyphenyl)methylsulfanyl]acetic acid is COc1ccc(CSCC(=O)O)c(OC)c1OC.
What is the InChIKey of 2-[(2,3,4-trimethoxyphenyl)methylsulfanyl]acetic acid?
The InChIKey is AQLSPZSWZJHFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S/c1-15-9-5-4-8(6-18-7-10(13)14)11(16-2)12(9)17-3/h4-5H,6-7H2,1-3H3,(H,13,14).
What are the key properties of 2-[(2,3,4-trimethoxyphenyl)methylsulfanyl]acetic acid?
2-[(2,3,4-trimethoxyphenyl)methylsulfanyl]acetic acid has a molecular weight of 272.32 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,4-trimethoxyphenyl)methylsulfanyl]acetic acid is sourced from PubChem (CID 24754535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).