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

C8H12O4S — CID 115094522

IUPAC2-(thiolan-2-yl)-1,3-dioxolane-4-carboxylic acid
SMILESO=C(O)C1COC(C2CCCS2)O1
InChIInChI=1S/C8H12O4S/c9-7(10)5-4-11-8(12-5)6-2-1-3-13-6/h5-6,8H,1-4H2,(H,9,10)
InChIKeyNRDWGUZVXPIWDO-UHFFFAOYSA-N
MW204.25 g/mol
LogP0.71
Rot. Bonds2

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

2-(thiolan-2-yl)-1,3-dioxolane-4-carboxylic acid (PubChem CID 115094522) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is 2-(thiolan-2-yl)-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name2-(thiolan-2-yl)-1,3-dioxolane-4-carboxylic acid
PubChem CID115094522
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Name2-(thiolan-2-yl)-1,3-dioxolane-4-carboxylic acid
SMILESO=C(O)C1COC(C2CCCS2)O1
InChIInChI=1S/C8H12O4S/c9-7(10)5-4-11-8(12-5)6-2-1-3-13-6/h5-6,8H,1-4H2,(H,9,10)
InChIKeyNRDWGUZVXPIWDO-UHFFFAOYSA-N
XLogP0.71
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,1-Dioxothiolan-3-yl)-1,3-dioxolane-4-carboxylic acid
CID 115094419
2-(Thiolan-3-yl)-1,3-dioxolane-4-carboxylic acid
CID 115094420
2-(Thian-4-yl)-1,3-dioxolane-4-carboxylic acid
CID 115094440
2-[(1,1-Dioxothiolan-3-yl)methyl]-1,3-dioxolane-4-carboxylic acid
CID 115094460
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-(1,1-Dioxothiolan-2-yl)-1,3-dioxolane-4-carboxylic acid
CID 115094521
2-(Thian-2-yl)-1,3-dioxolane-4-carboxylic acid
CID 115094543
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-(Thian-2-ylmethyl)-1,3-dioxolane-4-carboxylic acid
CID 115094585

Frequently Asked Questions

What is the IUPAC name of 2-(thiolan-2-yl)-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of 2-(thiolan-2-yl)-1,3-dioxolane-4-carboxylic acid (CID 115094522) is 2-(thiolan-2-yl)-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for 2-(thiolan-2-yl)-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for 2-(thiolan-2-yl)-1,3-dioxolane-4-carboxylic acid is O=C(O)C1COC(C2CCCS2)O1.
What is the InChIKey of 2-(thiolan-2-yl)-1,3-dioxolane-4-carboxylic acid?
The InChIKey is NRDWGUZVXPIWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4S/c9-7(10)5-4-11-8(12-5)6-2-1-3-13-6/h5-6,8H,1-4H2,(H,9,10).
What are the key properties of 2-(thiolan-2-yl)-1,3-dioxolane-4-carboxylic acid?
2-(thiolan-2-yl)-1,3-dioxolane-4-carboxylic acid has a molecular weight of 204.25 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiolan-2-yl)-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 115094522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).