3-(2,4-dimethoxyphenyl)sulfanylbutanoic acid

C12H16O4S — CID 117033490

IUPAC3-(2,4-dimethoxyphenyl)sulfanylbutanoic acid
SMILESCOc1ccc(SC(C)CC(=O)O)c(OC)c1
InChIInChI=1S/C12H16O4S/c1-8(6-12(13)14)17-11-5-4-9(15-2)7-10(11)16-3/h4-5,7-8H,6H2,1-3H3,(H,13,14)
InChIKeyGDBMJJVPMFCBPL-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.66
Rot. Bonds6

About 3-(2,4-dimethoxyphenyl)sulfanylbutanoic acid

3-(2,4-dimethoxyphenyl)sulfanylbutanoic acid (PubChem CID 117033490) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)sulfanylbutanoic acid
PubChem CID117033490
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name3-(2,4-dimethoxyphenyl)sulfanylbutanoic acid
SMILESCOc1ccc(SC(C)CC(=O)O)c(OC)c1
InChIInChI=1S/C12H16O4S/c1-8(6-12(13)14)17-11-5-4-9(15-2)7-10(11)16-3/h4-5,7-8H,6H2,1-3H3,(H,13,14)
InChIKeyGDBMJJVPMFCBPL-UHFFFAOYSA-N
XLogP2.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,4-dimethoxyphenyl)-4-methylpentanoic acid
CID 19348600
3-amino-3-(2,5-dimethoxyphenyl)sulfanylpropanoic acid
CID 117034749
3-[(2,4-dimethoxybenzoyl)amino]butanoic acid
CID 43240643
S-(2,4-dimethoxyphenyl) ethanethioate
CID 91656983
1-(difluoromethylsulfanyl)-2,4-dimethoxybenzene
CID 82079729
3-(2,4,6-trimethoxyphenyl)butanoic acid
CID 112513775
methyl 2-(2,4-dimethoxyphenyl)sulfanylacetate
CID 117033993
2-(2,4-dimethoxyphenyl)sulfanyl-3-methylbutanenitrile
CID 117035627
3-cyano-3-(2,5-dimethoxyphenyl)propanoic acid
CID 82129347
3-bromo-4-(2,5-dimethoxyphenyl)butanoic acid
CID 82351985
3,4-diamino-4-(2,5-dimethoxyphenyl)butanoic acid
CID 116942774
4-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid
CID 81063117

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)sulfanylbutanoic acid?
The IUPAC name of 3-(2,4-dimethoxyphenyl)sulfanylbutanoic acid (CID 117033490) is 3-(2,4-dimethoxyphenyl)sulfanylbutanoic acid.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)sulfanylbutanoic acid?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)sulfanylbutanoic acid is COc1ccc(SC(C)CC(=O)O)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)sulfanylbutanoic acid?
The InChIKey is GDBMJJVPMFCBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-8(6-12(13)14)17-11-5-4-9(15-2)7-10(11)16-3/h4-5,7-8H,6H2,1-3H3,(H,13,14).
What are the key properties of 3-(2,4-dimethoxyphenyl)sulfanylbutanoic acid?
3-(2,4-dimethoxyphenyl)sulfanylbutanoic acid has a molecular weight of 256.32 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)sulfanylbutanoic acid is sourced from PubChem (CID 117033490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).