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

C9H14O4S — CID 115094502

IUPAC2-(thian-3-yl)-1,3-dioxolane-4-carboxylic acid
SMILESO=C(O)C1COC(C2CCCSC2)O1
InChIInChI=1S/C9H14O4S/c10-8(11)7-4-12-9(13-7)6-2-1-3-14-5-6/h6-7,9H,1-5H2,(H,10,11)
InChIKeyLVCRIEFLWRSZFK-UHFFFAOYSA-N
MW218.27 g/mol
LogP0.96
Rot. Bonds2

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

2-(thian-3-yl)-1,3-dioxolane-4-carboxylic acid (PubChem CID 115094502) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is 2-(thian-3-yl)-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name2-(thian-3-yl)-1,3-dioxolane-4-carboxylic acid
PubChem CID115094502
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Name2-(thian-3-yl)-1,3-dioxolane-4-carboxylic acid
SMILESO=C(O)C1COC(C2CCCSC2)O1
InChIInChI=1S/C9H14O4S/c10-8(11)7-4-12-9(13-7)6-2-1-3-14-5-6/h6-7,9H,1-5H2,(H,10,11)
InChIKeyLVCRIEFLWRSZFK-UHFFFAOYSA-N
XLogP0.96
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 ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(6S)-1,4-dioxa-8-thiaspiro[4.5]decane-6-carboxylic acid
CID 130731604
1,4-Dioxa-8-thiaspiro[4.5]decane-6-carboxylic acid
CID 22661465
2-(Thiolan-3-yl)-1,3-dioxolane-4-carboxylic acid
CID 115094420
2-(1,1-Dioxothian-4-yl)-1,3-dioxolane-4-carboxylic acid
CID 115094439
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-[(1,1-Dioxothian-4-yl)methyl]-1,3-dioxolane-4-carboxylic acid
CID 115094481
2-(Thian-4-ylmethyl)-1,3-dioxolane-4-carboxylic acid
CID 115094482
2-(1,1-Dioxothian-3-yl)-1,3-dioxolane-4-carboxylic acid
CID 115094501
2-(Thiolan-2-yl)-1,3-dioxolane-4-carboxylic acid
CID 115094522
2-(Thian-2-yl)-1,3-dioxolane-4-carboxylic acid
CID 115094543
2-(Thiolan-2-ylmethyl)-1,3-dioxolane-4-carboxylic acid
CID 115094564

Frequently Asked Questions

What is the IUPAC name of 2-(thian-3-yl)-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of 2-(thian-3-yl)-1,3-dioxolane-4-carboxylic acid (CID 115094502) is 2-(thian-3-yl)-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for 2-(thian-3-yl)-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for 2-(thian-3-yl)-1,3-dioxolane-4-carboxylic acid is O=C(O)C1COC(C2CCCSC2)O1.
What is the InChIKey of 2-(thian-3-yl)-1,3-dioxolane-4-carboxylic acid?
The InChIKey is LVCRIEFLWRSZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4S/c10-8(11)7-4-12-9(13-7)6-2-1-3-14-5-6/h6-7,9H,1-5H2,(H,10,11).
What are the key properties of 2-(thian-3-yl)-1,3-dioxolane-4-carboxylic acid?
2-(thian-3-yl)-1,3-dioxolane-4-carboxylic acid has a molecular weight of 218.27 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-3-yl)-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 115094502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).