2-pyrazin-2-ylsulfanylcycloheptane-1-carboxylic acid

C12H16N2O2S — CID 55249096

IUPAC2-pyrazin-2-ylsulfanylcycloheptane-1-carboxylic acid
SMILESO=C(O)C1CCCCCC1Sc1cnccn1
InChIInChI=1S/C12H16N2O2S/c15-12(16)9-4-2-1-3-5-10(9)17-11-8-13-6-7-14-11/h6-10H,1-5H2,(H,15,16)
InChIKeyKPRQNCYRIBCRIB-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.60
Rot. Bonds3

About 2-pyrazin-2-ylsulfanylcycloheptane-1-carboxylic acid

2-pyrazin-2-ylsulfanylcycloheptane-1-carboxylic acid (PubChem CID 55249096) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-pyrazin-2-ylsulfanylcycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-pyrazin-2-ylsulfanylcycloheptane-1-carboxylic acid
PubChem CID55249096
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name2-pyrazin-2-ylsulfanylcycloheptane-1-carboxylic acid
SMILESO=C(O)C1CCCCCC1Sc1cnccn1
InChIInChI=1S/C12H16N2O2S/c15-12(16)9-4-2-1-3-5-10(9)17-11-8-13-6-7-14-11/h6-10H,1-5H2,(H,15,16)
InChIKeyKPRQNCYRIBCRIB-UHFFFAOYSA-N
XLogP2.60
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-pyrazin-2-ylsulfanylcycloheptane-1-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

Frequently Asked Questions

What is the IUPAC name of 2-pyrazin-2-ylsulfanylcycloheptane-1-carboxylic acid?
The IUPAC name of 2-pyrazin-2-ylsulfanylcycloheptane-1-carboxylic acid (CID 55249096) is 2-pyrazin-2-ylsulfanylcycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-pyrazin-2-ylsulfanylcycloheptane-1-carboxylic acid?
The canonical SMILES for 2-pyrazin-2-ylsulfanylcycloheptane-1-carboxylic acid is O=C(O)C1CCCCCC1Sc1cnccn1.
What is the InChIKey of 2-pyrazin-2-ylsulfanylcycloheptane-1-carboxylic acid?
The InChIKey is KPRQNCYRIBCRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c15-12(16)9-4-2-1-3-5-10(9)17-11-8-13-6-7-14-11/h6-10H,1-5H2,(H,15,16).
What are the key properties of 2-pyrazin-2-ylsulfanylcycloheptane-1-carboxylic acid?
2-pyrazin-2-ylsulfanylcycloheptane-1-carboxylic acid has a molecular weight of 252.34 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrazin-2-ylsulfanylcycloheptane-1-carboxylic acid is sourced from PubChem (CID 55249096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).