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

C10H16O4S — CID 115094606

IUPAC2-(thian-3-ylmethyl)-1,3-dioxolane-4-carboxylic acid
SMILESO=C(O)C1COC(CC2CCCSC2)O1
InChIInChI=1S/C10H16O4S/c11-10(12)8-5-13-9(14-8)4-7-2-1-3-15-6-7/h7-9H,1-6H2,(H,11,12)
InChIKeyXMGJEWVHVRRHEE-UHFFFAOYSA-N
MW232.30 g/mol
LogP1.35
Rot. Bonds3

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

2-(thian-3-ylmethyl)-1,3-dioxolane-4-carboxylic acid (PubChem CID 115094606) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is 2-(thian-3-ylmethyl)-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name2-(thian-3-ylmethyl)-1,3-dioxolane-4-carboxylic acid
PubChem CID115094606
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Name2-(thian-3-ylmethyl)-1,3-dioxolane-4-carboxylic acid
SMILESO=C(O)C1COC(CC2CCCSC2)O1
InChIInChI=1S/C10H16O4S/c11-10(12)8-5-13-9(14-8)4-7-2-1-3-15-6-7/h7-9H,1-6H2,(H,11,12)
InChIKeyXMGJEWVHVRRHEE-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-(cyclopentylmethoxy)propanoic acid
CID 53640949
2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-(cyclopentylmethoxy)propanoic acid
CID 88149867
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-(Thian-3-yl)-1,3-dioxolane-4-carboxylic acid
CID 115094502
2-(Thian-2-yl)-1,3-dioxolane-4-carboxylic acid
CID 115094543
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-(thian-3-ylmethyl)-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of 2-(thian-3-ylmethyl)-1,3-dioxolane-4-carboxylic acid (CID 115094606) is 2-(thian-3-ylmethyl)-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for 2-(thian-3-ylmethyl)-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for 2-(thian-3-ylmethyl)-1,3-dioxolane-4-carboxylic acid is O=C(O)C1COC(CC2CCCSC2)O1.
What is the InChIKey of 2-(thian-3-ylmethyl)-1,3-dioxolane-4-carboxylic acid?
The InChIKey is XMGJEWVHVRRHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S/c11-10(12)8-5-13-9(14-8)4-7-2-1-3-15-6-7/h7-9H,1-6H2,(H,11,12).
What are the key properties of 2-(thian-3-ylmethyl)-1,3-dioxolane-4-carboxylic acid?
2-(thian-3-ylmethyl)-1,3-dioxolane-4-carboxylic 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-(thian-3-ylmethyl)-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 115094606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).