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

C13H19ClN2O2S2 — CID 79936333

IUPAC2-[5-(chloromethyl)-4-methylthiophen-2-yl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCc1cc(S(=O)(=O)N2CCN3CCCC3C2)sc1CCl
InChIInChI=1S/C13H19ClN2O2S2/c1-10-7-13(19-12(10)8-14)20(17,18)16-6-5-15-4-2-3-11(15)9-16/h7,11H,2-6,8-9H2,1H3
InChIKeyFXCYIXZFXLHFRB-UHFFFAOYSA-N
MW334.89 g/mol
LogP2.26
Rot. Bonds3

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

2-[5-(chloromethyl)-4-methylthiophen-2-yl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 79936333) has the molecular formula C13H19ClN2O2S2 and a molecular weight of 334.89 g/mol. Its IUPAC name is 2-[5-(chloromethyl)-4-methylthiophen-2-yl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name2-[5-(chloromethyl)-4-methylthiophen-2-yl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID79936333
Molecular FormulaC13H19ClN2O2S2
Molecular Weight334.89 g/mol
Exact Mass334.06
IUPAC Name2-[5-(chloromethyl)-4-methylthiophen-2-yl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCc1cc(S(=O)(=O)N2CCN3CCCC3C2)sc1CCl
InChIInChI=1S/C13H19ClN2O2S2/c1-10-7-13(19-12(10)8-14)20(17,18)16-6-5-15-4-2-3-11(15)9-16/h7,11H,2-6,8-9H2,1H3
InChIKeyFXCYIXZFXLHFRB-UHFFFAOYSA-N
XLogP2.26
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.89
LogP ≤ 52.26
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-[5-(chloromethyl)thiophen-3-yl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79937168
2-[2-bromo-5-(chloromethyl)thiophen-3-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79920402
1-[5-(chloromethyl)-4-methylthiophen-2-yl]sulfonyl-2-ethylazepane
CID 104692838
[5-(3-methoxypiperidin-1-yl)sulfonyl-3-methylthiophen-2-yl]methanol
CID 102970866
1-[5-(3-methoxypiperidin-1-yl)sulfonyl-3-methylthiophen-2-yl]-N-methylmethanamine
CID 102971758
[5-(3-ethylpyrrolidin-1-yl)sulfonyl-3-methylthiophen-2-yl]methanamine
CID 113419419
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-3,5-dichloroaniline
CID 61105694
3-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-4-methylbenzonitrile
CID 129425371
2-(benzenesulfonyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 6465871
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-(chloromethyl)pyrrolidine
CID 79988757
[1-(5-chloro-4-methylthiophen-2-yl)sulfonylpyrrolidin-3-yl]methanol
CID 103100198

Frequently Asked Questions

What is the IUPAC name of 2-[5-(chloromethyl)-4-methylthiophen-2-yl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of 2-[5-(chloromethyl)-4-methylthiophen-2-yl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 79936333) is 2-[5-(chloromethyl)-4-methylthiophen-2-yl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for 2-[5-(chloromethyl)-4-methylthiophen-2-yl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for 2-[5-(chloromethyl)-4-methylthiophen-2-yl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is Cc1cc(S(=O)(=O)N2CCN3CCCC3C2)sc1CCl.
What is the InChIKey of 2-[5-(chloromethyl)-4-methylthiophen-2-yl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is FXCYIXZFXLHFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2S2/c1-10-7-13(19-12(10)8-14)20(17,18)16-6-5-15-4-2-3-11(15)9-16/h7,11H,2-6,8-9H2,1H3.
What are the key properties of 2-[5-(chloromethyl)-4-methylthiophen-2-yl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
2-[5-(chloromethyl)-4-methylthiophen-2-yl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 334.89 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(chloromethyl)-4-methylthiophen-2-yl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 79936333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).