2,4,9-trithiatricyclo[3.3.1.13,7]decane-7-carboxylic acid

C8H10O2S3 — CID 57426993

IUPAC2,4,9-trithiatricyclo[3.3.1.13,7]decane-7-carboxylic acid
SMILESO=C(O)C12CC3SC(C1)SC(C2)S3
InChIInChI=1S/C8H10O2S3/c9-7(10)8-1-4-11-5(2-8)13-6(3-8)12-4/h4-6H,1-3H2,(H,9,10)
InChIKeyJFNYNUDNSKPKSQ-UHFFFAOYSA-N
MW234.37 g/mol
LogP2.45
Rot. Bonds1

About 2,4,9-trithiatricyclo[3.3.1.13,7]decane-7-carboxylic acid

2,4,9-trithiatricyclo[3.3.1.13,7]decane-7-carboxylic acid (PubChem CID 57426993) has the molecular formula C8H10O2S3 and a molecular weight of 234.37 g/mol. Its IUPAC name is 2,4,9-trithiatricyclo[3.3.1.13,7]decane-7-carboxylic acid.

Molecular Properties

Compound Name2,4,9-trithiatricyclo[3.3.1.13,7]decane-7-carboxylic acid
PubChem CID57426993
Molecular FormulaC8H10O2S3
Molecular Weight234.37 g/mol
Exact Mass233.98
IUPAC Name2,4,9-trithiatricyclo[3.3.1.13,7]decane-7-carboxylic acid
SMILESO=C(O)C12CC3SC(C1)SC(C2)S3
InChIInChI=1S/C8H10O2S3/c9-7(10)8-1-4-11-5(2-8)13-6(3-8)12-4/h4-6H,1-3H2,(H,9,10)
InChIKeyJFNYNUDNSKPKSQ-UHFFFAOYSA-N
XLogP2.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4,9-trithiatricyclo[3.3.1.13,7]decane-7-carboxylic acid?
The IUPAC name of 2,4,9-trithiatricyclo[3.3.1.13,7]decane-7-carboxylic acid (CID 57426993) is 2,4,9-trithiatricyclo[3.3.1.13,7]decane-7-carboxylic acid.
What is the SMILES notation for 2,4,9-trithiatricyclo[3.3.1.13,7]decane-7-carboxylic acid?
The canonical SMILES for 2,4,9-trithiatricyclo[3.3.1.13,7]decane-7-carboxylic acid is O=C(O)C12CC3SC(C1)SC(C2)S3.
What is the InChIKey of 2,4,9-trithiatricyclo[3.3.1.13,7]decane-7-carboxylic acid?
The InChIKey is JFNYNUDNSKPKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2S3/c9-7(10)8-1-4-11-5(2-8)13-6(3-8)12-4/h4-6H,1-3H2,(H,9,10).
What are the key properties of 2,4,9-trithiatricyclo[3.3.1.13,7]decane-7-carboxylic acid?
2,4,9-trithiatricyclo[3.3.1.13,7]decane-7-carboxylic acid has a molecular weight of 234.37 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,9-trithiatricyclo[3.3.1.13,7]decane-7-carboxylic acid is sourced from PubChem (CID 57426993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).