(1S,6R)-7,9-dithiatricyclo[4.3.1.01,6]deca-2,4-diene-8-carboxylic acid

C9H8O2S2 — CID 130912902

IUPAC(1S,6R)-7,9-dithiatricyclo[4.3.1.01,6]deca-2,4-diene-8-carboxylic acid
SMILESO=C(O)C1S[C@@]23C=CC=C[C@@]2(C3)S1
InChIInChI=1S/C9H8O2S2/c10-6(11)7-12-8-3-1-2-4-9(8,5-8)13-7/h1-4,7H,5H2,(H,10,11)/t7?,8-,9+
InChIKeyJKQHJCCHQRGENN-CBLAIPOGSA-N
MW212.29 g/mol
LogP1.88
Rot. Bonds1

About (1S,6R)-7,9-dithiatricyclo[4.3.1.01,6]deca-2,4-diene-8-carboxylic acid

(1S,6R)-7,9-dithiatricyclo[4.3.1.01,6]deca-2,4-diene-8-carboxylic acid (PubChem CID 130912902) has the molecular formula C9H8O2S2 and a molecular weight of 212.29 g/mol. Its IUPAC name is (1S,6R)-7,9-dithiatricyclo[4.3.1.01,6]deca-2,4-diene-8-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-7,9-dithiatricyclo[4.3.1.01,6]deca-2,4-diene-8-carboxylic acid
PubChem CID130912902
Molecular FormulaC9H8O2S2
Molecular Weight212.29 g/mol
Exact Mass212.00
IUPAC Name(1S,6R)-7,9-dithiatricyclo[4.3.1.01,6]deca-2,4-diene-8-carboxylic acid
SMILESO=C(O)C1S[C@@]23C=CC=C[C@@]2(C3)S1
InChIInChI=1S/C9H8O2S2/c10-6(11)7-12-8-3-1-2-4-9(8,5-8)13-7/h1-4,7H,5H2,(H,10,11)/t7?,8-,9+
InChIKeyJKQHJCCHQRGENN-CBLAIPOGSA-N
XLogP1.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-7,9-dithiatricyclo[4.3.1.01,6]deca-2,4-diene-8-carboxylic acid?
The IUPAC name of (1S,6R)-7,9-dithiatricyclo[4.3.1.01,6]deca-2,4-diene-8-carboxylic acid (CID 130912902) is (1S,6R)-7,9-dithiatricyclo[4.3.1.01,6]deca-2,4-diene-8-carboxylic acid.
What is the SMILES notation for (1S,6R)-7,9-dithiatricyclo[4.3.1.01,6]deca-2,4-diene-8-carboxylic acid?
The canonical SMILES for (1S,6R)-7,9-dithiatricyclo[4.3.1.01,6]deca-2,4-diene-8-carboxylic acid is O=C(O)C1S[C@@]23C=CC=C[C@@]2(C3)S1.
What is the InChIKey of (1S,6R)-7,9-dithiatricyclo[4.3.1.01,6]deca-2,4-diene-8-carboxylic acid?
The InChIKey is JKQHJCCHQRGENN-CBLAIPOGSA-N. The full InChI is InChI=1S/C9H8O2S2/c10-6(11)7-12-8-3-1-2-4-9(8,5-8)13-7/h1-4,7H,5H2,(H,10,11)/t7?,8-,9+.
What are the key properties of (1S,6R)-7,9-dithiatricyclo[4.3.1.01,6]deca-2,4-diene-8-carboxylic acid?
(1S,6R)-7,9-dithiatricyclo[4.3.1.01,6]deca-2,4-diene-8-carboxylic acid has a molecular weight of 212.29 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-7,9-dithiatricyclo[4.3.1.01,6]deca-2,4-diene-8-carboxylic acid is sourced from PubChem (CID 130912902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).