2-[5-(chloromethyl)thiophen-3-yl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C12H17ClN2O2S2 — CID 79937168

IUPAC2-[5-(chloromethyl)thiophen-3-yl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESO=S(=O)(c1csc(CCl)c1)N1CCN2CCCC2C1
InChIInChI=1S/C12H17ClN2O2S2/c13-7-11-6-12(9-18-11)19(16,17)15-5-4-14-3-1-2-10(14)8-15/h6,9-10H,1-5,7-8H2
InChIKeyUVFNLMKRPOFJAW-UHFFFAOYSA-N
MW320.87 g/mol
LogP1.96
Rot. Bonds3

About 2-[5-(chloromethyl)thiophen-3-yl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

2-[5-(chloromethyl)thiophen-3-yl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 79937168) has the molecular formula C12H17ClN2O2S2 and a molecular weight of 320.87 g/mol. Its IUPAC name is 2-[5-(chloromethyl)thiophen-3-yl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name2-[5-(chloromethyl)thiophen-3-yl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID79937168
Molecular FormulaC12H17ClN2O2S2
Molecular Weight320.87 g/mol
Exact Mass320.04
IUPAC Name2-[5-(chloromethyl)thiophen-3-yl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESO=S(=O)(c1csc(CCl)c1)N1CCN2CCCC2C1
InChIInChI=1S/C12H17ClN2O2S2/c13-7-11-6-12(9-18-11)19(16,17)15-5-4-14-3-1-2-10(14)8-15/h6,9-10H,1-5,7-8H2
InChIKeyUVFNLMKRPOFJAW-UHFFFAOYSA-N
XLogP1.96
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.87
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(chloromethyl)-2-methylthiophen-3-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79919131
2-[2-bromo-5-(chloromethyl)thiophen-3-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79920402
2-(benzenesulfonyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 6465871
2-[5-(chloromethyl)-4-methylthiophen-2-yl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79936333
(8aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 141356406
[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)phenyl]methanol
CID 79937525
[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-1H-pyrrol-2-yl]methanamine
CID 79925096
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-3,5-dichloroaniline
CID 61105694
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-1H-pyridin-2-one
CID 54877089
[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-2-fluorophenyl]methanol
CID 79935533
2-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79920179
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-N-cyclohexyl-N-methylbenzenesulfonamide
CID 23856941

Frequently Asked Questions

What is the IUPAC name of 2-[5-(chloromethyl)thiophen-3-yl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of 2-[5-(chloromethyl)thiophen-3-yl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 79937168) is 2-[5-(chloromethyl)thiophen-3-yl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for 2-[5-(chloromethyl)thiophen-3-yl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for 2-[5-(chloromethyl)thiophen-3-yl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is O=S(=O)(c1csc(CCl)c1)N1CCN2CCCC2C1.
What is the InChIKey of 2-[5-(chloromethyl)thiophen-3-yl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is UVFNLMKRPOFJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2S2/c13-7-11-6-12(9-18-11)19(16,17)15-5-4-14-3-1-2-10(14)8-15/h6,9-10H,1-5,7-8H2.
What are the key properties of 2-[5-(chloromethyl)thiophen-3-yl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
2-[5-(chloromethyl)thiophen-3-yl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 320.87 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(chloromethyl)thiophen-3-yl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 79937168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).