3-methoxy-3-(thian-3-yl)propanoic acid

C9H16O3S — CID 105456718

IUPAC3-methoxy-3-(thian-3-yl)propanoic acid
SMILESCOC(CC(=O)O)C1CCCSC1
InChIInChI=1S/C9H16O3S/c1-12-8(5-9(10)11)7-3-2-4-13-6-7/h7-8H,2-6H2,1H3,(H,10,11)
InChIKeyDGNNJQSQPBKPRT-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.62
Rot. Bonds4

About 3-methoxy-3-(thian-3-yl)propanoic acid

3-methoxy-3-(thian-3-yl)propanoic acid (PubChem CID 105456718) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 3-methoxy-3-(thian-3-yl)propanoic acid.

Molecular Properties

Compound Name3-methoxy-3-(thian-3-yl)propanoic acid
PubChem CID105456718
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name3-methoxy-3-(thian-3-yl)propanoic acid
SMILESCOC(CC(=O)O)C1CCCSC1
InChIInChI=1S/C9H16O3S/c1-12-8(5-9(10)11)7-3-2-4-13-6-7/h7-8H,2-6H2,1H3,(H,10,11)
InChIKeyDGNNJQSQPBKPRT-UHFFFAOYSA-N
XLogP1.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-methoxy-3-(thian-3-yl)propanoic 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

4-hydroxy-3-methyl-4-(thiolan-3-yl)butanoic acid
CID 107133425
methyl 3-cyclopropyl-3-methoxypropanoate
CID 10313241
3-[methyl(thian-3-yl)amino]butanoic acid
CID 110838575
methyl 3-(thiolan-3-yl)butanoate
CID 176838272
methyl 4-hydroxy-3-methyl-4-(thiolan-3-yl)butanoate
CID 107133426
methyl 1-[amino(thian-3-yl)methyl]cyclopropane-1-carboxylate
CID 115037464
4,4-difluoro-3-(thiolan-3-yl)butanoic acid
CID 115026877
3-amino-3-[3-methoxy-4-(thian-3-yloxy)phenyl]propanoic acid
CID 117496281
2-(thian-3-ylamino)acetic acid
CID 62872146
1-(thian-3-yl)butan-1-ol
CID 130518370
3-cyclobutylbutanoic acid
CID 82594402
(3S)-3-cyclobutylbutanoic acid
CID 96733267

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-(thian-3-yl)propanoic acid?
The IUPAC name of 3-methoxy-3-(thian-3-yl)propanoic acid (CID 105456718) is 3-methoxy-3-(thian-3-yl)propanoic acid.
What is the SMILES notation for 3-methoxy-3-(thian-3-yl)propanoic acid?
The canonical SMILES for 3-methoxy-3-(thian-3-yl)propanoic acid is COC(CC(=O)O)C1CCCSC1.
What is the InChIKey of 3-methoxy-3-(thian-3-yl)propanoic acid?
The InChIKey is DGNNJQSQPBKPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-12-8(5-9(10)11)7-3-2-4-13-6-7/h7-8H,2-6H2,1H3,(H,10,11).
What are the key properties of 3-methoxy-3-(thian-3-yl)propanoic acid?
3-methoxy-3-(thian-3-yl)propanoic acid has a molecular weight of 204.29 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-(thian-3-yl)propanoic acid is sourced from PubChem (CID 105456718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).