2-(thian-2-ylmethyl)-1,3-dioxolane-4-carboxylic acid

C10H16O4S — CID 115094585

IUPAC2-(thian-2-ylmethyl)-1,3-dioxolane-4-carboxylic acid
SMILESO=C(O)C1COC(CC2CCCCS2)O1
InChIInChI=1S/C10H16O4S/c11-10(12)8-6-13-9(14-8)5-7-3-1-2-4-15-7/h7-9H,1-6H2,(H,11,12)
InChIKeyNCVZLDSVJTUHDU-UHFFFAOYSA-N
MW232.30 g/mol
LogP1.49
Rot. Bonds3

About 2-(thian-2-ylmethyl)-1,3-dioxolane-4-carboxylic acid

2-(thian-2-ylmethyl)-1,3-dioxolane-4-carboxylic acid (PubChem CID 115094585) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is 2-(thian-2-ylmethyl)-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name2-(thian-2-ylmethyl)-1,3-dioxolane-4-carboxylic acid
PubChem CID115094585
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Name2-(thian-2-ylmethyl)-1,3-dioxolane-4-carboxylic acid
SMILESO=C(O)C1COC(CC2CCCCS2)O1
InChIInChI=1S/C10H16O4S/c11-10(12)8-6-13-9(14-8)5-7-3-1-2-4-15-7/h7-9H,1-6H2,(H,11,12)
InChIKeyNCVZLDSVJTUHDU-UHFFFAOYSA-N
XLogP1.49
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 ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,5S)-5-(thian-2-ylmethylcarbamoyl)oxolane-2-carboxylic acid
CID 102945469
(2S,4R)-2-(hydroxymethyl)-1,3-dioxolane-4-carboxylic acid
CID 177185447
silane;2-(thiepan-2-ylmethyl)thiepane
CID 173274249
5-[(thian-2-ylmethylcarbamoylamino)methyl]oxolane-2-carboxylic acid
CID 80612893
3-(thian-2-ylmethyl)but-3-enoic acid
CID 117268691
(3R,4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-3-carboxylic acid
CID 68999663
2-oxo-2-(thian-2-ylmethylamino)acetic acid
CID 80613174
3-oxo-3-(thian-2-ylmethylamino)propanoic acid
CID 80612290
(2S)-2-(cyclohexylmethyl)thiolane
CID 132938767
2-(cyclooctylmethyl)thiolane
CID 163438638
methyl 2-(thian-2-yl)acetate
CID 89356872
2-oxo-3-(thian-2-ylmethyl)-1,3-oxazolidine-4-carboxylic acid
CID 115102486

Frequently Asked Questions

What is the IUPAC name of 2-(thian-2-ylmethyl)-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of 2-(thian-2-ylmethyl)-1,3-dioxolane-4-carboxylic acid (CID 115094585) is 2-(thian-2-ylmethyl)-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for 2-(thian-2-ylmethyl)-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for 2-(thian-2-ylmethyl)-1,3-dioxolane-4-carboxylic acid is O=C(O)C1COC(CC2CCCCS2)O1.
What is the InChIKey of 2-(thian-2-ylmethyl)-1,3-dioxolane-4-carboxylic acid?
The InChIKey is NCVZLDSVJTUHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S/c11-10(12)8-6-13-9(14-8)5-7-3-1-2-4-15-7/h7-9H,1-6H2,(H,11,12).
What are the key properties of 2-(thian-2-ylmethyl)-1,3-dioxolane-4-carboxylic acid?
2-(thian-2-ylmethyl)-1,3-dioxolane-4-carboxylic acid has a molecular weight of 232.30 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-2-ylmethyl)-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 115094585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).