2-[2-(thian-4-yl)-1,3-dioxolan-4-yl]acetic acid

C10H16O4S — CID 117168472

IUPAC2-[2-(thian-4-yl)-1,3-dioxolan-4-yl]acetic acid
SMILESO=C(O)CC1COC(C2CCSCC2)O1
InChIInChI=1S/C10H16O4S/c11-9(12)5-8-6-13-10(14-8)7-1-3-15-4-2-7/h7-8,10H,1-6H2,(H,11,12)
InChIKeyGFYREKWXGLAHHN-UHFFFAOYSA-N
MW232.30 g/mol
LogP1.35
Rot. Bonds3

About 2-[2-(thian-4-yl)-1,3-dioxolan-4-yl]acetic acid

2-[2-(thian-4-yl)-1,3-dioxolan-4-yl]acetic acid (PubChem CID 117168472) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is 2-[2-(thian-4-yl)-1,3-dioxolan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(thian-4-yl)-1,3-dioxolan-4-yl]acetic acid
PubChem CID117168472
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Name2-[2-(thian-4-yl)-1,3-dioxolan-4-yl]acetic acid
SMILESO=C(O)CC1COC(C2CCSCC2)O1
InChIInChI=1S/C10H16O4S/c11-9(12)5-8-6-13-10(14-8)7-1-3-15-4-2-7/h7-8,10H,1-6H2,(H,11,12)
InChIKeyGFYREKWXGLAHHN-UHFFFAOYSA-N
XLogP1.35
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-(diethoxymethyl)-4-hydroxythiolane-3-carboxylate
CID 20364854
[(2S,4S)-4-hydroxy-5-methoxyoxolan-2-yl]methyl (2R,3R)-3-hydroxy-2-(2-methylsulfanylethyl)butanoate
CID 173802039
2-(Thian-4-yl)-1,3-dioxolane-4-carboxylic acid
CID 115094440
2-(Thian-4-ylmethyl)-1,3-dioxolane-4-carboxylic acid
CID 115094482
2-[2-(Thiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168374
2-[2-Methyl-2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168376
2-[2-(1,1-Dioxothian-4-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168468
Methyl 2-[2-(1,1-dioxothian-4-yl)-1,3-dioxolan-4-yl]acetate
CID 117168469
2-[2-(1,1-Dioxothian-4-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid
CID 117168470
Methyl 2-[2-(thian-4-yl)-1,3-dioxolan-4-yl]acetate
CID 117168473
2-[2-Methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168474
Methyl 2-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]acetate
CID 117168475

Frequently Asked Questions

What is the IUPAC name of 2-[2-(thian-4-yl)-1,3-dioxolan-4-yl]acetic acid?
The IUPAC name of 2-[2-(thian-4-yl)-1,3-dioxolan-4-yl]acetic acid (CID 117168472) is 2-[2-(thian-4-yl)-1,3-dioxolan-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(thian-4-yl)-1,3-dioxolan-4-yl]acetic acid?
The canonical SMILES for 2-[2-(thian-4-yl)-1,3-dioxolan-4-yl]acetic acid is O=C(O)CC1COC(C2CCSCC2)O1.
What is the InChIKey of 2-[2-(thian-4-yl)-1,3-dioxolan-4-yl]acetic acid?
The InChIKey is GFYREKWXGLAHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S/c11-9(12)5-8-6-13-10(14-8)7-1-3-15-4-2-7/h7-8,10H,1-6H2,(H,11,12).
What are the key properties of 2-[2-(thian-4-yl)-1,3-dioxolan-4-yl]acetic acid?
2-[2-(thian-4-yl)-1,3-dioxolan-4-yl]acetic acid has a molecular weight of 232.30 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(thian-4-yl)-1,3-dioxolan-4-yl]acetic acid is sourced from PubChem (CID 117168472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).