3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]pyrazin-2-amine

C9H12ClN3O2S — CID 62131119

IUPAC3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]pyrazin-2-amine
SMILESO=S1(=O)CCC(CNc2nccnc2Cl)C1
InChIInChI=1S/C9H12ClN3O2S/c10-8-9(12-3-2-11-8)13-5-7-1-4-16(14,15)6-7/h2-3,7H,1,4-6H2,(H,12,13)
InChIKeyJJGLOKJHIZHXHM-UHFFFAOYSA-N
MW261.73 g/mol
LogP0.98
Rot. Bonds3

About 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]pyrazin-2-amine

3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]pyrazin-2-amine (PubChem CID 62131119) has the molecular formula C9H12ClN3O2S and a molecular weight of 261.73 g/mol. Its IUPAC name is 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]pyrazin-2-amine.

Molecular Properties

Compound Name3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]pyrazin-2-amine
PubChem CID62131119
Molecular FormulaC9H12ClN3O2S
Molecular Weight261.73 g/mol
Exact Mass261.03
IUPAC Name3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]pyrazin-2-amine
SMILESO=S1(=O)CCC(CNc2nccnc2Cl)C1
InChIInChI=1S/C9H12ClN3O2S/c10-8-9(12-3-2-11-8)13-5-7-1-4-16(14,15)6-7/h2-3,7H,1,4-6H2,(H,12,13)
InChIKeyJJGLOKJHIZHXHM-UHFFFAOYSA-N
XLogP0.98
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]pyrazin-2-amine?
The IUPAC name of 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]pyrazin-2-amine (CID 62131119) is 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]pyrazin-2-amine.
What is the SMILES notation for 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]pyrazin-2-amine?
The canonical SMILES for 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]pyrazin-2-amine is O=S1(=O)CCC(CNc2nccnc2Cl)C1.
What is the InChIKey of 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]pyrazin-2-amine?
The InChIKey is JJGLOKJHIZHXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O2S/c10-8-9(12-3-2-11-8)13-5-7-1-4-16(14,15)6-7/h2-3,7H,1,4-6H2,(H,12,13).
What are the key properties of 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]pyrazin-2-amine?
3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]pyrazin-2-amine has a molecular weight of 261.73 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]pyrazin-2-amine is sourced from PubChem (CID 62131119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).