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

C9H14O4S — CID 115094543

IUPAC2-(thian-2-yl)-1,3-dioxolane-4-carboxylic acid
SMILESO=C(O)C1COC(C2CCCCS2)O1
InChIInChI=1S/C9H14O4S/c10-8(11)6-5-12-9(13-6)7-3-1-2-4-14-7/h6-7,9H,1-5H2,(H,10,11)
InChIKeyCJVMSXUHEPZTNQ-UHFFFAOYSA-N
MW218.27 g/mol
LogP1.10
Rot. Bonds2

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

2-(thian-2-yl)-1,3-dioxolane-4-carboxylic acid (PubChem CID 115094543) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is 2-(thian-2-yl)-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name2-(thian-2-yl)-1,3-dioxolane-4-carboxylic acid
PubChem CID115094543
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Name2-(thian-2-yl)-1,3-dioxolane-4-carboxylic acid
SMILESO=C(O)C1COC(C2CCCCS2)O1
InChIInChI=1S/C9H14O4S/c10-8(11)6-5-12-9(13-6)7-3-1-2-4-14-7/h6-7,9H,1-5H2,(H,10,11)
InChIKeyCJVMSXUHEPZTNQ-UHFFFAOYSA-N
XLogP1.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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-Methylsulfanylethyl)-1,4-dioxaspiro[4.5]decane-3-carboxylic acid
CID 138517746
2-(Thian-4-yl)-1,3-dioxolane-4-carboxylic acid
CID 115094440
2-(Thiolan-3-ylmethyl)-1,3-dioxolane-4-carboxylic acid
CID 115094461
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-(Thiolan-2-yl)-1,3-dioxolane-4-carboxylic acid
CID 115094522
2-(Oxan-2-yl)-1,3-dioxolane-4-carboxylic acid
CID 115094541
2-(1,1-Dioxothian-2-yl)-1,3-dioxolane-4-carboxylic acid
CID 115094542
2-[(1,1-Dioxothiolan-2-yl)methyl]-1,3-dioxolane-4-carboxylic acid
CID 115094563
2-(Thiolan-2-ylmethyl)-1,3-dioxolane-4-carboxylic acid
CID 115094564
2-[(1,1-Dioxothian-2-yl)methyl]-1,3-dioxolane-4-carboxylic acid
CID 115094584
2-(Thian-2-ylmethyl)-1,3-dioxolane-4-carboxylic acid
CID 115094585

Frequently Asked Questions

What is the IUPAC name of 2-(thian-2-yl)-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of 2-(thian-2-yl)-1,3-dioxolane-4-carboxylic acid (CID 115094543) is 2-(thian-2-yl)-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for 2-(thian-2-yl)-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for 2-(thian-2-yl)-1,3-dioxolane-4-carboxylic acid is O=C(O)C1COC(C2CCCCS2)O1.
What is the InChIKey of 2-(thian-2-yl)-1,3-dioxolane-4-carboxylic acid?
The InChIKey is CJVMSXUHEPZTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4S/c10-8(11)6-5-12-9(13-6)7-3-1-2-4-14-7/h6-7,9H,1-5H2,(H,10,11).
What are the key properties of 2-(thian-2-yl)-1,3-dioxolane-4-carboxylic acid?
2-(thian-2-yl)-1,3-dioxolane-4-carboxylic acid has a molecular weight of 218.27 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-2-yl)-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 115094543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).