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

C9H14O4S — CID 117168864

IUPAC2-[2-(thiolan-2-yl)-1,3-dioxolan-4-yl]acetic acid
SMILESO=C(O)CC1COC(C2CCCS2)O1
InChIInChI=1S/C9H14O4S/c10-8(11)4-6-5-12-9(13-6)7-2-1-3-14-7/h6-7,9H,1-5H2,(H,10,11)
InChIKeyPQDKNZUEWRIHAZ-UHFFFAOYSA-N
MW218.27 g/mol
LogP1.10
Rot. Bonds3

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

2-[2-(thiolan-2-yl)-1,3-dioxolan-4-yl]acetic acid (PubChem CID 117168864) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is 2-[2-(thiolan-2-yl)-1,3-dioxolan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(thiolan-2-yl)-1,3-dioxolan-4-yl]acetic acid
PubChem CID117168864
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Name2-[2-(thiolan-2-yl)-1,3-dioxolan-4-yl]acetic acid
SMILESO=C(O)CC1COC(C2CCCS2)O1
InChIInChI=1S/C9H14O4S/c10-8(11)4-6-5-12-9(13-6)7-2-1-3-14-7/h6-7,9H,1-5H2,(H,10,11)
InChIKeyPQDKNZUEWRIHAZ-UHFFFAOYSA-N
XLogP1.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-Dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylic acid
CID 18446734
Methyl 2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylate
CID 58840825
(3aS,4R,6aR)-2,2-dimethyltetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylic acid methyl ester
CID 69419189
(3aS,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylic acid
CID 69419490
(3aS,4S,6aR)-2,2-dimethyltetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylic acid methyl ester
CID 69420203
1,4-Dioxa-7-thiaspiro[4.4]nonane-6-carboxylic acid
CID 70391316
4-[[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
CID 101347694
2-(Thiolan-2-yl)-1,3-dioxolane-4-carboxylic acid
CID 115094522
2-(Thiolan-2-ylmethyl)-1,3-dioxolane-4-carboxylic acid
CID 115094564
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-Dioxothiolan-3-yl)methyl]-1,3-dioxolan-4-yl]acetic acid
CID 117168566

Frequently Asked Questions

What is the IUPAC name of 2-[2-(thiolan-2-yl)-1,3-dioxolan-4-yl]acetic acid?
The IUPAC name of 2-[2-(thiolan-2-yl)-1,3-dioxolan-4-yl]acetic acid (CID 117168864) is 2-[2-(thiolan-2-yl)-1,3-dioxolan-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(thiolan-2-yl)-1,3-dioxolan-4-yl]acetic acid?
The canonical SMILES for 2-[2-(thiolan-2-yl)-1,3-dioxolan-4-yl]acetic acid is O=C(O)CC1COC(C2CCCS2)O1.
What is the InChIKey of 2-[2-(thiolan-2-yl)-1,3-dioxolan-4-yl]acetic acid?
The InChIKey is PQDKNZUEWRIHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4S/c10-8(11)4-6-5-12-9(13-6)7-2-1-3-14-7/h6-7,9H,1-5H2,(H,10,11).
What are the key properties of 2-[2-(thiolan-2-yl)-1,3-dioxolan-4-yl]acetic acid?
2-[2-(thiolan-2-yl)-1,3-dioxolan-4-yl]acetic acid has a molecular weight of 218.27 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(thiolan-2-yl)-1,3-dioxolan-4-yl]acetic acid is sourced from PubChem (CID 117168864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).