3-(1-chloropyrrolo[1,2-a]pyrazin-6-yl)-1-methylcyclobutane-1-thiol

C12H13ClN2S — CID 178177031

IUPAC3-(1-chloropyrrolo[1,2-a]pyrazin-6-yl)-1-methylcyclobutane-1-thiol
SMILESCC1(S)CC(c2ccc3c(Cl)nccn23)C1
InChIInChI=1S/C12H13ClN2S/c1-12(16)6-8(7-12)9-2-3-10-11(13)14-4-5-15(9)10/h2-5,8,16H,6-7H2,1H3
InChIKeyXGYZIEUJSVKARS-UHFFFAOYSA-N
MW252.77 g/mol
LogP3.55
Rot. Bonds1

About 3-(1-chloropyrrolo[1,2-a]pyrazin-6-yl)-1-methylcyclobutane-1-thiol

3-(1-chloropyrrolo[1,2-a]pyrazin-6-yl)-1-methylcyclobutane-1-thiol (PubChem CID 178177031) has the molecular formula C12H13ClN2S and a molecular weight of 252.77 g/mol. Its IUPAC name is 3-(1-chloropyrrolo[1,2-a]pyrazin-6-yl)-1-methylcyclobutane-1-thiol.

Molecular Properties

Compound Name3-(1-chloropyrrolo[1,2-a]pyrazin-6-yl)-1-methylcyclobutane-1-thiol
PubChem CID178177031
Molecular FormulaC12H13ClN2S
Molecular Weight252.77 g/mol
Exact Mass252.05
IUPAC Name3-(1-chloropyrrolo[1,2-a]pyrazin-6-yl)-1-methylcyclobutane-1-thiol
SMILESCC1(S)CC(c2ccc3c(Cl)nccn23)C1
InChIInChI=1S/C12H13ClN2S/c1-12(16)6-8(7-12)9-2-3-10-11(13)14-4-5-15(9)10/h2-5,8,16H,6-7H2,1H3
InChIKeyXGYZIEUJSVKARS-UHFFFAOYSA-N
XLogP3.55
TPSA17.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.77
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-chloropyrrolo[1,2-a]pyrazin-6-yl)-1-methylcyclobutane-1-thiol?
The IUPAC name of 3-(1-chloropyrrolo[1,2-a]pyrazin-6-yl)-1-methylcyclobutane-1-thiol (CID 178177031) is 3-(1-chloropyrrolo[1,2-a]pyrazin-6-yl)-1-methylcyclobutane-1-thiol.
What is the SMILES notation for 3-(1-chloropyrrolo[1,2-a]pyrazin-6-yl)-1-methylcyclobutane-1-thiol?
The canonical SMILES for 3-(1-chloropyrrolo[1,2-a]pyrazin-6-yl)-1-methylcyclobutane-1-thiol is CC1(S)CC(c2ccc3c(Cl)nccn23)C1.
What is the InChIKey of 3-(1-chloropyrrolo[1,2-a]pyrazin-6-yl)-1-methylcyclobutane-1-thiol?
The InChIKey is XGYZIEUJSVKARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2S/c1-12(16)6-8(7-12)9-2-3-10-11(13)14-4-5-15(9)10/h2-5,8,16H,6-7H2,1H3.
What are the key properties of 3-(1-chloropyrrolo[1,2-a]pyrazin-6-yl)-1-methylcyclobutane-1-thiol?
3-(1-chloropyrrolo[1,2-a]pyrazin-6-yl)-1-methylcyclobutane-1-thiol has a molecular weight of 252.77 g/mol, XLogP of 3.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloropyrrolo[1,2-a]pyrazin-6-yl)-1-methylcyclobutane-1-thiol is sourced from PubChem (CID 178177031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).