2-[2-(1,3-dioxolan-2-yl)thiophen-3-yl]sulfanylpropanoic acid

C10H12O4S2 — CID 67871088

IUPAC2-[2-(1,3-dioxolan-2-yl)thiophen-3-yl]sulfanylpropanoic acid
SMILESCC(Sc1ccsc1C1OCCO1)C(=O)O
InChIInChI=1S/C10H12O4S2/c1-6(9(11)12)16-7-2-5-15-8(7)10-13-3-4-14-10/h2,5-6,10H,3-4H2,1H3,(H,11,12)
InChIKeyLIRWJEFGDCOIJQ-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.36
Rot. Bonds4

About 2-[2-(1,3-dioxolan-2-yl)thiophen-3-yl]sulfanylpropanoic acid

2-[2-(1,3-dioxolan-2-yl)thiophen-3-yl]sulfanylpropanoic acid (PubChem CID 67871088) has the molecular formula C10H12O4S2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 2-[2-(1,3-dioxolan-2-yl)thiophen-3-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-(1,3-dioxolan-2-yl)thiophen-3-yl]sulfanylpropanoic acid
PubChem CID67871088
Molecular FormulaC10H12O4S2
Molecular Weight260.34 g/mol
Exact Mass260.02
IUPAC Name2-[2-(1,3-dioxolan-2-yl)thiophen-3-yl]sulfanylpropanoic acid
SMILESCC(Sc1ccsc1C1OCCO1)C(=O)O
InChIInChI=1S/C10H12O4S2/c1-6(9(11)12)16-7-2-5-15-8(7)10-13-3-4-14-10/h2,5-6,10H,3-4H2,1H3,(H,11,12)
InChIKeyLIRWJEFGDCOIJQ-UHFFFAOYSA-N
XLogP2.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dioxolan-2-yl)thiophen-3-yl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-(1,3-dioxolan-2-yl)thiophen-3-yl]sulfanylpropanoic acid (CID 67871088) is 2-[2-(1,3-dioxolan-2-yl)thiophen-3-yl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-(1,3-dioxolan-2-yl)thiophen-3-yl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-(1,3-dioxolan-2-yl)thiophen-3-yl]sulfanylpropanoic acid is CC(Sc1ccsc1C1OCCO1)C(=O)O.
What is the InChIKey of 2-[2-(1,3-dioxolan-2-yl)thiophen-3-yl]sulfanylpropanoic acid?
The InChIKey is LIRWJEFGDCOIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S2/c1-6(9(11)12)16-7-2-5-15-8(7)10-13-3-4-14-10/h2,5-6,10H,3-4H2,1H3,(H,11,12).
What are the key properties of 2-[2-(1,3-dioxolan-2-yl)thiophen-3-yl]sulfanylpropanoic acid?
2-[2-(1,3-dioxolan-2-yl)thiophen-3-yl]sulfanylpropanoic acid has a molecular weight of 260.34 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dioxolan-2-yl)thiophen-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 67871088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).