2-(5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-ylsulfanyl)acetic acid

C13H14O4S — CID 14514919

IUPAC2-(5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-ylsulfanyl)acetic acid
SMILESO=C(O)CSC1CCCc2cc3c(cc21)OCO3
InChIInChI=1S/C13H14O4S/c14-13(15)6-18-12-3-1-2-8-4-10-11(5-9(8)12)17-7-16-10/h4-5,12H,1-3,6-7H2,(H,14,15)
InChIKeyQDPJGXZGFSGNGI-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.61
Rot. Bonds3

About 2-(5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-ylsulfanyl)acetic acid

2-(5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-ylsulfanyl)acetic acid (PubChem CID 14514919) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-(5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-ylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-(5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-ylsulfanyl)acetic acid
PubChem CID14514919
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Name2-(5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-ylsulfanyl)acetic acid
SMILESO=C(O)CSC1CCCc2cc3c(cc21)OCO3
InChIInChI=1S/C13H14O4S/c14-13(15)6-18-12-3-1-2-8-4-10-11(5-9(8)12)17-7-16-10/h4-5,12H,1-3,6-7H2,(H,14,15)
InChIKeyQDPJGXZGFSGNGI-UHFFFAOYSA-N
XLogP2.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-ylsulfanyl)acetic acid?
The IUPAC name of 2-(5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-ylsulfanyl)acetic acid (CID 14514919) is 2-(5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-ylsulfanyl)acetic acid.
What is the SMILES notation for 2-(5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-ylsulfanyl)acetic acid?
The canonical SMILES for 2-(5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-ylsulfanyl)acetic acid is O=C(O)CSC1CCCc2cc3c(cc21)OCO3.
What is the InChIKey of 2-(5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-ylsulfanyl)acetic acid?
The InChIKey is QDPJGXZGFSGNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S/c14-13(15)6-18-12-3-1-2-8-4-10-11(5-9(8)12)17-7-16-10/h4-5,12H,1-3,6-7H2,(H,14,15).
What are the key properties of 2-(5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-ylsulfanyl)acetic acid?
2-(5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-ylsulfanyl)acetic acid has a molecular weight of 266.32 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-ylsulfanyl)acetic acid is sourced from PubChem (CID 14514919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).