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

C10H16O4S — CID 117168766

IUPAC2-[2-(thian-3-yl)-1,3-dioxolan-4-yl]acetic acid
SMILESO=C(O)CC1COC(C2CCCSC2)O1
InChIInChI=1S/C10H16O4S/c11-9(12)4-8-5-13-10(14-8)7-2-1-3-15-6-7/h7-8,10H,1-6H2,(H,11,12)
InChIKeyNCQSGVOVCCCUQR-UHFFFAOYSA-N
MW232.30 g/mol
LogP1.35
Rot. Bonds3

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

2-[2-(thian-3-yl)-1,3-dioxolan-4-yl]acetic acid (PubChem CID 117168766) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is 2-[2-(thian-3-yl)-1,3-dioxolan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(thian-3-yl)-1,3-dioxolan-4-yl]acetic acid
PubChem CID117168766
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Name2-[2-(thian-3-yl)-1,3-dioxolan-4-yl]acetic acid
SMILESO=C(O)CC1COC(C2CCCSC2)O1
InChIInChI=1S/C10H16O4S/c11-9(12)4-8-5-13-10(14-8)7-2-1-3-15-6-7/h7-8,10H,1-6H2,(H,11,12)
InChIKeyNCQSGVOVCCCUQR-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

dipropan-2-yl (4R,5R)-2-[(3S)-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate
CID 10915369
(6S)-1,4-dioxa-8-thiaspiro[4.5]decane-6-carboxylic acid
CID 130731604
dipropan-2-yl (4R,5R)-2-[(3R)-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate
CID 10937294
Ethyl 2-(diethoxymethyl)-4-hydroxythiolane-3-carboxylate
CID 20364854
1,4-Dioxa-8-thiaspiro[4.5]decane-6-carboxylic acid
CID 22661465
[(4S,5S)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2-(1-ethoxy-1-oxobutan-2-yl)-1,3-dioxan-5-yl] sulfate
CID 140763232
diethyl (4R,5R)-2-[(3R)-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate
CID 11099617
diethyl (4R,5R)-2-[(3S)-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate
CID 11110371
2-(Thian-4-ylmethyl)-1,3-dioxolane-4-carboxylic acid
CID 115094482
2-(Thian-3-yl)-1,3-dioxolane-4-carboxylic acid
CID 115094502
2-(Thian-3-ylmethyl)-1,3-dioxolane-4-carboxylic acid
CID 115094606
2-[2-(Thiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168374

Frequently Asked Questions

What is the IUPAC name of 2-[2-(thian-3-yl)-1,3-dioxolan-4-yl]acetic acid?
The IUPAC name of 2-[2-(thian-3-yl)-1,3-dioxolan-4-yl]acetic acid (CID 117168766) is 2-[2-(thian-3-yl)-1,3-dioxolan-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(thian-3-yl)-1,3-dioxolan-4-yl]acetic acid?
The canonical SMILES for 2-[2-(thian-3-yl)-1,3-dioxolan-4-yl]acetic acid is O=C(O)CC1COC(C2CCCSC2)O1.
What is the InChIKey of 2-[2-(thian-3-yl)-1,3-dioxolan-4-yl]acetic acid?
The InChIKey is NCQSGVOVCCCUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S/c11-9(12)4-8-5-13-10(14-8)7-2-1-3-15-6-7/h7-8,10H,1-6H2,(H,11,12).
What are the key properties of 2-[2-(thian-3-yl)-1,3-dioxolan-4-yl]acetic acid?
2-[2-(thian-3-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-3-yl)-1,3-dioxolan-4-yl]acetic acid is sourced from PubChem (CID 117168766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).