1,1-dioxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)thiolane-3-carboxylic acid

C16H20O4S — CID 115337961

IUPAC1,1-dioxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)thiolane-3-carboxylic acid
SMILESO=C(O)C1(CC2CCCc3ccccc32)CCS(=O)(=O)C1
InChIInChI=1S/C16H20O4S/c17-15(18)16(8-9-21(19,20)11-16)10-13-6-3-5-12-4-1-2-7-14(12)13/h1-2,4,7,13H,3,5-6,8-11H2,(H,17,18)
InChIKeyGXSXSDBXCDZADM-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.39
Rot. Bonds3

About 1,1-dioxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)thiolane-3-carboxylic acid

1,1-dioxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)thiolane-3-carboxylic acid (PubChem CID 115337961) has the molecular formula C16H20O4S and a molecular weight of 308.40 g/mol. Its IUPAC name is 1,1-dioxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)thiolane-3-carboxylic acid.

Molecular Properties

Compound Name1,1-dioxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)thiolane-3-carboxylic acid
PubChem CID115337961
Molecular FormulaC16H20O4S
Molecular Weight308.40 g/mol
Exact Mass308.11
IUPAC Name1,1-dioxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)thiolane-3-carboxylic acid
SMILESO=C(O)C1(CC2CCCc3ccccc32)CCS(=O)(=O)C1
InChIInChI=1S/C16H20O4S/c17-15(18)16(8-9-21(19,20)11-16)10-13-6-3-5-12-4-1-2-7-14(12)13/h1-2,4,7,13H,3,5-6,8-11H2,(H,17,18)
InChIKeyGXSXSDBXCDZADM-UHFFFAOYSA-N
XLogP2.39
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1,1-dioxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)thiolane-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

1,1-dioxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)thiolan-3-ol
CID 55243248
4-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)cyclohexane-1-carboxylic acid
CID 79423048
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cycloheptane-1-carboxylic acid
CID 79429413
1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)cyclopentan-1-amine
CID 63772469
1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)cycloheptan-1-amine
CID 55243443
1-amino-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)cyclohexane-1-carboxamide
CID 119291485
1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)-2,3-dihydroinden-1-ol
CID 63772638
3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)pyrrolidin-3-ol
CID 63772132
1-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 15742901
4-hydroxy-1-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]piperidine-4-carboxylic acid
CID 119251534
[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine;hydrochloride
CID 171991657
5-(1,2,3,4-tetrahydronaphthalen-1-yl)pentanoic acid
CID 71387603

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)thiolane-3-carboxylic acid?
The IUPAC name of 1,1-dioxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)thiolane-3-carboxylic acid (CID 115337961) is 1,1-dioxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)thiolane-3-carboxylic acid.
What is the SMILES notation for 1,1-dioxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)thiolane-3-carboxylic acid?
The canonical SMILES for 1,1-dioxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)thiolane-3-carboxylic acid is O=C(O)C1(CC2CCCc3ccccc32)CCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)thiolane-3-carboxylic acid?
The InChIKey is GXSXSDBXCDZADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4S/c17-15(18)16(8-9-21(19,20)11-16)10-13-6-3-5-12-4-1-2-7-14(12)13/h1-2,4,7,13H,3,5-6,8-11H2,(H,17,18).
What are the key properties of 1,1-dioxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)thiolane-3-carboxylic acid?
1,1-dioxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)thiolane-3-carboxylic acid has a molecular weight of 308.40 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)thiolane-3-carboxylic acid is sourced from PubChem (CID 115337961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).