4-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid

C16H20O4S — CID 79898978

IUPAC4-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid
SMILESCc1ccc(C(=O)O)cc1OC1CCOC2(CCSC2)C1
InChIInChI=1S/C16H20O4S/c1-11-2-3-12(15(17)18)8-14(11)20-13-4-6-19-16(9-13)5-7-21-10-16/h2-3,8,13H,4-7,9-10H2,1H3,(H,17,18)
InChIKeyARXPVSZZWAIPRP-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.13
Rot. Bonds3

About 4-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid

4-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid (PubChem CID 79898978) has the molecular formula C16H20O4S and a molecular weight of 308.40 g/mol. Its IUPAC name is 4-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid.

Molecular Properties

Compound Name4-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid
PubChem CID79898978
Molecular FormulaC16H20O4S
Molecular Weight308.40 g/mol
Exact Mass308.11
IUPAC Name4-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid
SMILESCc1ccc(C(=O)O)cc1OC1CCOC2(CCSC2)C1
InChIInChI=1S/C16H20O4S/c1-11-2-3-12(15(17)18)8-14(11)20-13-4-6-19-16(9-13)5-7-21-10-16/h2-3,8,13H,4-7,9-10H2,1H3,(H,17,18)
InChIKeyARXPVSZZWAIPRP-UHFFFAOYSA-N
XLogP3.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic 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-(2,5-dimethylphenoxy)-1-oxa-9-thiaspiro[5.5]undecane
CID 81005535
2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid
CID 79904501
9-(2,4-dimethylphenoxy)-6-oxa-2-thiaspiro[4.5]decane
CID 79924175
3-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)pyridine-4-carboxylic acid
CID 81445379
9-(4-methylphenoxy)-6-oxa-2-thiaspiro[4.5]decane
CID 79923057
9-(2-bromo-4-methoxyphenoxy)-6-oxa-2-thiaspiro[4.5]decane
CID 104707464
4-amino-3-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid
CID 79900845
9-(4-tert-butylphenoxy)-6-oxa-2-thiaspiro[4.5]decane
CID 79907628
1-[4-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)phenyl]propan-2-one
CID 115495256
4-(2,6-dioxaspiro[4.5]decan-9-yloxy)-3-fluorobenzoic acid
CID 107690082
3-(2,6-dioxaspiro[4.5]decan-9-yloxy)-4-methylbenzenecarboximidamide
CID 107657216
[5-chloro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)phenyl]methanol
CID 79893844

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid?
The IUPAC name of 4-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid (CID 79898978) is 4-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid.
What is the SMILES notation for 4-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid?
The canonical SMILES for 4-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid is Cc1ccc(C(=O)O)cc1OC1CCOC2(CCSC2)C1.
What is the InChIKey of 4-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid?
The InChIKey is ARXPVSZZWAIPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4S/c1-11-2-3-12(15(17)18)8-14(11)20-13-4-6-19-16(9-13)5-7-21-10-16/h2-3,8,13H,4-7,9-10H2,1H3,(H,17,18).
What are the key properties of 4-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid?
4-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid has a molecular weight of 308.40 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid is sourced from PubChem (CID 79898978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).