(3R,4R)-4-[4-(2-chlorophenyl)pyrazin-1-yl]-1,1-dioxothiolan-3-ol

C14H15ClN2O3S — CID 154700515

IUPAC(3R,4R)-4-[4-(2-chlorophenyl)pyrazin-1-yl]-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)C[C@H](O)[C@@H](N2C=CN(c3ccccc3Cl)C=C2)C1
InChIInChI=1S/C14H15ClN2O3S/c15-11-3-1-2-4-12(11)16-5-7-17(8-6-16)13-9-21(19,20)10-14(13)18/h1-8,13-14,18H,9-10H2/t13-,14-/m0/s1
InChIKeyRBXCUHVXZFOKCS-KBPBESRZSA-N
MW326.81 g/mol
LogP1.56
Rot. Bonds2

About (3R,4R)-4-[4-(2-chlorophenyl)pyrazin-1-yl]-1,1-dioxothiolan-3-ol

(3R,4R)-4-[4-(2-chlorophenyl)pyrazin-1-yl]-1,1-dioxothiolan-3-ol (PubChem CID 154700515) has the molecular formula C14H15ClN2O3S and a molecular weight of 326.81 g/mol. Its IUPAC name is (3R,4R)-4-[4-(2-chlorophenyl)pyrazin-1-yl]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[4-(2-chlorophenyl)pyrazin-1-yl]-1,1-dioxothiolan-3-ol
PubChem CID154700515
Molecular FormulaC14H15ClN2O3S
Molecular Weight326.81 g/mol
Exact Mass326.05
IUPAC Name(3R,4R)-4-[4-(2-chlorophenyl)pyrazin-1-yl]-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)C[C@H](O)[C@@H](N2C=CN(c3ccccc3Cl)C=C2)C1
InChIInChI=1S/C14H15ClN2O3S/c15-11-3-1-2-4-12(11)16-5-7-17(8-6-16)13-9-21(19,20)10-14(13)18/h1-8,13-14,18H,9-10H2/t13-,14-/m0/s1
InChIKeyRBXCUHVXZFOKCS-KBPBESRZSA-N
XLogP1.56
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,4R)-4-[4-(2-chlorophenyl)pyrazin-1-yl]-1,1-dioxothiolan-3-ol 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 (3R,4R)-4-[4-(2-chlorophenyl)pyrazin-1-yl]-1,1-dioxothiolan-3-ol?
The IUPAC name of (3R,4R)-4-[4-(2-chlorophenyl)pyrazin-1-yl]-1,1-dioxothiolan-3-ol (CID 154700515) is (3R,4R)-4-[4-(2-chlorophenyl)pyrazin-1-yl]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for (3R,4R)-4-[4-(2-chlorophenyl)pyrazin-1-yl]-1,1-dioxothiolan-3-ol?
The canonical SMILES for (3R,4R)-4-[4-(2-chlorophenyl)pyrazin-1-yl]-1,1-dioxothiolan-3-ol is O=S1(=O)C[C@H](O)[C@@H](N2C=CN(c3ccccc3Cl)C=C2)C1.
What is the InChIKey of (3R,4R)-4-[4-(2-chlorophenyl)pyrazin-1-yl]-1,1-dioxothiolan-3-ol?
The InChIKey is RBXCUHVXZFOKCS-KBPBESRZSA-N. The full InChI is InChI=1S/C14H15ClN2O3S/c15-11-3-1-2-4-12(11)16-5-7-17(8-6-16)13-9-21(19,20)10-14(13)18/h1-8,13-14,18H,9-10H2/t13-,14-/m0/s1.
What are the key properties of (3R,4R)-4-[4-(2-chlorophenyl)pyrazin-1-yl]-1,1-dioxothiolan-3-ol?
(3R,4R)-4-[4-(2-chlorophenyl)pyrazin-1-yl]-1,1-dioxothiolan-3-ol has a molecular weight of 326.81 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[4-(2-chlorophenyl)pyrazin-1-yl]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 154700515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).