2-[3-(1,1-dimethoxyethyl)phenyl]sulfanylacetic acid

C12H16O4S — CID 70257807

IUPAC2-[3-(1,1-dimethoxyethyl)phenyl]sulfanylacetic acid
SMILESCOC(C)(OC)c1cccc(SCC(=O)O)c1
InChIInChI=1S/C12H16O4S/c1-12(15-2,16-3)9-5-4-6-10(7-9)17-8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)
InChIKeyJIBAADOKKPOJJI-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.33
Rot. Bonds6

About 2-[3-(1,1-dimethoxyethyl)phenyl]sulfanylacetic acid

2-[3-(1,1-dimethoxyethyl)phenyl]sulfanylacetic acid (PubChem CID 70257807) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 2-[3-(1,1-dimethoxyethyl)phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3-(1,1-dimethoxyethyl)phenyl]sulfanylacetic acid
PubChem CID70257807
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name2-[3-(1,1-dimethoxyethyl)phenyl]sulfanylacetic acid
SMILESCOC(C)(OC)c1cccc(SCC(=O)O)c1
InChIInChI=1S/C12H16O4S/c1-12(15-2,16-3)9-5-4-6-10(7-9)17-8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)
InChIKeyJIBAADOKKPOJJI-UHFFFAOYSA-N
XLogP2.33
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 ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-dimethoxyethyl)phenyl]sulfanylacetic acid?
The IUPAC name of 2-[3-(1,1-dimethoxyethyl)phenyl]sulfanylacetic acid (CID 70257807) is 2-[3-(1,1-dimethoxyethyl)phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[3-(1,1-dimethoxyethyl)phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[3-(1,1-dimethoxyethyl)phenyl]sulfanylacetic acid is COC(C)(OC)c1cccc(SCC(=O)O)c1.
What is the InChIKey of 2-[3-(1,1-dimethoxyethyl)phenyl]sulfanylacetic acid?
The InChIKey is JIBAADOKKPOJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-12(15-2,16-3)9-5-4-6-10(7-9)17-8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14).
What are the key properties of 2-[3-(1,1-dimethoxyethyl)phenyl]sulfanylacetic acid?
2-[3-(1,1-dimethoxyethyl)phenyl]sulfanylacetic acid has a molecular weight of 256.32 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1-dimethoxyethyl)phenyl]sulfanylacetic acid is sourced from PubChem (CID 70257807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).