2-methylsulfanyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C8H16N2S — CID 123849326

IUPAC2-methylsulfanyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCSN1CCN2CCCC2C1
InChIInChI=1S/C8H16N2S/c1-11-10-6-5-9-4-2-3-8(9)7-10/h8H,2-7H2,1H3
InChIKeyGOHAPIYRJKPFQI-UHFFFAOYSA-N
MW172.30 g/mol
LogP1.04
Rot. Bonds1

About 2-methylsulfanyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

2-methylsulfanyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 123849326) has the molecular formula C8H16N2S and a molecular weight of 172.30 g/mol. Its IUPAC name is 2-methylsulfanyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name2-methylsulfanyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID123849326
Molecular FormulaC8H16N2S
Molecular Weight172.30 g/mol
Exact Mass172.10
IUPAC Name2-methylsulfanyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCSN1CCN2CCCC2C1
InChIInChI=1S/C8H16N2S/c1-11-10-6-5-9-4-2-3-8(9)7-10/h8H,2-7H2,1H3
InChIKeyGOHAPIYRJKPFQI-UHFFFAOYSA-N
XLogP1.04
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.30
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 175727151
CID 175727151
(9aS)-8-ethyl-2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine
CID 142537841
2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 23403360
2-(2,2,3,3-tetramethylcyclopropyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79944372
(8aR)-2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;ethane
CID 161281609
ethane;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 145315776
2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(1-methylpiperidine)
CID 158552360
2-(2-methylsulfanylethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 112733964
ethane;methane;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 160550613
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)cyclohexan-1-ol
CID 114762640
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-methylmethanamine
CID 116999372
2-(2,2-dimethylcyclopentyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79944588

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of 2-methylsulfanyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 123849326) is 2-methylsulfanyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for 2-methylsulfanyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for 2-methylsulfanyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is CSN1CCN2CCCC2C1.
What is the InChIKey of 2-methylsulfanyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is GOHAPIYRJKPFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S/c1-11-10-6-5-9-4-2-3-8(9)7-10/h8H,2-7H2,1H3.
What are the key properties of 2-methylsulfanyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
2-methylsulfanyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 172.30 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 123849326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).