(8aS)-spiro[6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-3,4'-thiane]-1,4-dithione

C11H16N2S3 — CID 101368908

IUPAC(8aS)-spiro[6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-3,4'-thiane]-1,4-dithione
SMILESS=C1NC2(CCSCC2)C(=S)N2CCC[C@@H]12
InChIInChI=1S/C11H16N2S3/c14-9-8-2-1-5-13(8)10(15)11(12-9)3-6-16-7-4-11/h8H,1-7H2,(H,12,14)/t8-/m0/s1
InChIKeyQOKVRQRANVBIEN-QMMMGPOBSA-N
MW272.46 g/mol
LogP1.97
Rot. Bonds

About (8aS)-spiro[6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-3,4'-thiane]-1,4-dithione

(8aS)-spiro[6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-3,4'-thiane]-1,4-dithione (PubChem CID 101368908) has the molecular formula C11H16N2S3 and a molecular weight of 272.46 g/mol. Its IUPAC name is (8aS)-spiro[6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-3,4'-thiane]-1,4-dithione.

Molecular Properties

Compound Name(8aS)-spiro[6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-3,4'-thiane]-1,4-dithione
PubChem CID101368908
Molecular FormulaC11H16N2S3
Molecular Weight272.46 g/mol
Exact Mass272.05
IUPAC Name(8aS)-spiro[6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-3,4'-thiane]-1,4-dithione
SMILESS=C1NC2(CCSCC2)C(=S)N2CCC[C@@H]12
InChIInChI=1S/C11H16N2S3/c14-9-8-2-1-5-13(8)10(15)11(12-9)3-6-16-7-4-11/h8H,1-7H2,(H,12,14)/t8-/m0/s1
InChIKeyQOKVRQRANVBIEN-QMMMGPOBSA-N
XLogP1.97
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(8aS)-3,3-dimethyl-4-sulfanylidene-6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 101368903
(10S)-5-iodo-9-sulfanylidene-6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4-dien-2-one
CID 10090147
3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-8-thia-1,3-diazaspiro[4.5]decane-2,4-dione
CID 95312944
(9aS)-spiro[2,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-3,1'-cyclopropane]-1,4-dione
CID 155816681
(10S)-4,6-dimethyl-9-sulfanylidene-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-2-one
CID 10399862
N-[(2-pyrrolidin-1-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137104740
spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone
CID 164851488
(8aS)-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]thiazine-1,4-dione
CID 70585843
(6aR)-2-chloro-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 122561251
(8aS)-spiro[2,3,7,8a-tetrahydro-1H-indolizine-6,1'-cyclohexane]-5,8-dione
CID 58560734
3-cyclopentylspiro[1H-quinazoline-2,4'-thiane]-4-one
CID 9299993
3-hydroxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 146681249

Frequently Asked Questions

What is the IUPAC name of (8aS)-spiro[6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-3,4'-thiane]-1,4-dithione?
The IUPAC name of (8aS)-spiro[6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-3,4'-thiane]-1,4-dithione (CID 101368908) is (8aS)-spiro[6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-3,4'-thiane]-1,4-dithione.
What is the SMILES notation for (8aS)-spiro[6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-3,4'-thiane]-1,4-dithione?
The canonical SMILES for (8aS)-spiro[6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-3,4'-thiane]-1,4-dithione is S=C1NC2(CCSCC2)C(=S)N2CCC[C@@H]12.
What is the InChIKey of (8aS)-spiro[6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-3,4'-thiane]-1,4-dithione?
The InChIKey is QOKVRQRANVBIEN-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H16N2S3/c14-9-8-2-1-5-13(8)10(15)11(12-9)3-6-16-7-4-11/h8H,1-7H2,(H,12,14)/t8-/m0/s1.
What are the key properties of (8aS)-spiro[6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-3,4'-thiane]-1,4-dithione?
(8aS)-spiro[6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-3,4'-thiane]-1,4-dithione has a molecular weight of 272.46 g/mol, XLogP of 1.97, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-spiro[6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-3,4'-thiane]-1,4-dithione is sourced from PubChem (CID 101368908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).