3-methoxy-4,4-dimethylthiane-3-carboxylic acid

C9H16O3S — CID 116769535

IUPAC3-methoxy-4,4-dimethylthiane-3-carboxylic acid
SMILESCOC1(C(=O)O)CSCCC1(C)C
InChIInChI=1S/C9H16O3S/c1-8(2)4-5-13-6-9(8,12-3)7(10)11/h4-6H2,1-3H3,(H,10,11)
InChIKeyZKHMTTUUISVNNF-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.62
Rot. Bonds2

About 3-methoxy-4,4-dimethylthiane-3-carboxylic acid

3-methoxy-4,4-dimethylthiane-3-carboxylic acid (PubChem CID 116769535) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 3-methoxy-4,4-dimethylthiane-3-carboxylic acid.

Molecular Properties

Compound Name3-methoxy-4,4-dimethylthiane-3-carboxylic acid
PubChem CID116769535
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name3-methoxy-4,4-dimethylthiane-3-carboxylic acid
SMILESCOC1(C(=O)O)CSCCC1(C)C
InChIInChI=1S/C9H16O3S/c1-8(2)4-5-13-6-9(8,12-3)7(10)11/h4-6H2,1-3H3,(H,10,11)
InChIKeyZKHMTTUUISVNNF-UHFFFAOYSA-N
XLogP1.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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-4,4-dimethylthiane-3-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

2-(3-hydroxy-4,4-dimethylthian-3-yl)acetic acid
CID 79955999
3-(2-methoxypropanoylamino)thiolane-3-carboxylic acid
CID 115910263
2-(4-hydroxy-3,3-dimethylthian-4-yl)acetic acid
CID 83908673
methyl N-(3-cyanothiolan-3-yl)carbamate
CID 130878721
4,4-dimethyl-3-(prop-2-ynylamino)thiane-3-carboxylic acid
CID 79948576
3-methoxythietane-3-carboxylic acid
CID 105429212
N-(3-methylthiolan-3-yl)acetamide
CID 129016909
3-(2-methoxyethylamino)thiolane-3-carboxylic acid
CID 61341762
3-(2-hydroxypropyl)thiolane-3-carboxylic acid
CID 115018284
2-methylthiirane-2-carboxylic acid
CID 55300464
3-methyl-1,5,9-trithiacyclododecane-3-carboxylic acid
CID 86196503
3-[3-(4-methoxyphenyl)prop-2-enoylamino]thiolane-3-carboxylic acid
CID 76914780

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4,4-dimethylthiane-3-carboxylic acid?
The IUPAC name of 3-methoxy-4,4-dimethylthiane-3-carboxylic acid (CID 116769535) is 3-methoxy-4,4-dimethylthiane-3-carboxylic acid.
What is the SMILES notation for 3-methoxy-4,4-dimethylthiane-3-carboxylic acid?
The canonical SMILES for 3-methoxy-4,4-dimethylthiane-3-carboxylic acid is COC1(C(=O)O)CSCCC1(C)C.
What is the InChIKey of 3-methoxy-4,4-dimethylthiane-3-carboxylic acid?
The InChIKey is ZKHMTTUUISVNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-8(2)4-5-13-6-9(8,12-3)7(10)11/h4-6H2,1-3H3,(H,10,11).
What are the key properties of 3-methoxy-4,4-dimethylthiane-3-carboxylic acid?
3-methoxy-4,4-dimethylthiane-3-carboxylic acid has a molecular weight of 204.29 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4,4-dimethylthiane-3-carboxylic acid is sourced from PubChem (CID 116769535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).