3,4,10,11-tetramethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene-7-carboxylic acid

C14H14O2S2 — CID 171984180

IUPAC3,4,10,11-tetramethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene-7-carboxylic acid
SMILESCc1sc2c(c1C)-c1c(sc(C)c1C)C2C(=O)O
InChIInChI=1S/C14H14O2S2/c1-5-7(3)17-12-9(5)10-6(2)8(4)18-13(10)11(12)14(15)16/h11H,1-4H3,(H,15,16)
InChIKeyRNQGTVKSXXWYQX-UHFFFAOYSA-N
MW278.40 g/mol
LogP4.24
Rot. Bonds1

About 3,4,10,11-tetramethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene-7-carboxylic acid

3,4,10,11-tetramethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene-7-carboxylic acid (PubChem CID 171984180) has the molecular formula C14H14O2S2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 3,4,10,11-tetramethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene-7-carboxylic acid.

Molecular Properties

Compound Name3,4,10,11-tetramethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene-7-carboxylic acid
PubChem CID171984180
Molecular FormulaC14H14O2S2
Molecular Weight278.40 g/mol
Exact Mass278.04
IUPAC Name3,4,10,11-tetramethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene-7-carboxylic acid
SMILESCc1sc2c(c1C)-c1c(sc(C)c1C)C2C(=O)O
InChIInChI=1S/C14H14O2S2/c1-5-7(3)17-12-9(5)10-6(2)8(4)18-13(10)11(12)14(15)16/h11H,1-4H3,(H,15,16)
InChIKeyRNQGTVKSXXWYQX-UHFFFAOYSA-N
XLogP4.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 100930216
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CID 138483537
3,4,5-trimethylthiophene-2-carbonyl chloride
CID 20713019
2,3-dimethyl-1-benzothiophene-5-carboxylic acid
CID 130925485
2,3-bis(trimethylsilyl)cycloprop-2-ene-1-carboxylic acid
CID 13379353
ethane;2,3,4,5-tetramethylthiophene
CID 90998829
2,3,4-trimethyl-5-(2-methylcyclopropyl)thiophene
CID 118459491
4-methyl-2-oxo-3H-pyridine-3-carboxylic acid
CID 85439143
2,3,4-trimethyl-5-(2,4,5-trimethylthiophen-3-yl)thiophene
CID 58555338
2,2-bis(5-methylthiophen-2-yl)acetic acid
CID 6611979
2,3,4-trimethyl-1-benzothiophene-5-carboxylic acid
CID 57092162

Frequently Asked Questions

What is the IUPAC name of 3,4,10,11-tetramethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene-7-carboxylic acid?
The IUPAC name of 3,4,10,11-tetramethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene-7-carboxylic acid (CID 171984180) is 3,4,10,11-tetramethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene-7-carboxylic acid.
What is the SMILES notation for 3,4,10,11-tetramethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene-7-carboxylic acid?
The canonical SMILES for 3,4,10,11-tetramethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene-7-carboxylic acid is Cc1sc2c(c1C)-c1c(sc(C)c1C)C2C(=O)O.
What is the InChIKey of 3,4,10,11-tetramethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene-7-carboxylic acid?
The InChIKey is RNQGTVKSXXWYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2S2/c1-5-7(3)17-12-9(5)10-6(2)8(4)18-13(10)11(12)14(15)16/h11H,1-4H3,(H,15,16).
What are the key properties of 3,4,10,11-tetramethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene-7-carboxylic acid?
3,4,10,11-tetramethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene-7-carboxylic acid has a molecular weight of 278.40 g/mol, XLogP of 4.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,10,11-tetramethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene-7-carboxylic acid is sourced from PubChem (CID 171984180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).