(8aS)-3,3-dimethyl-4-sulfanylidene-6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazin-1-one

C9H14N2OS — CID 101368903

IUPAC(8aS)-3,3-dimethyl-4-sulfanylidene-6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCC1(C)NC(=O)[C@@H]2CCCN2C1=S
InChIInChI=1S/C9H14N2OS/c1-9(2)8(13)11-5-3-4-6(11)7(12)10-9/h6H,3-5H2,1-2H3,(H,10,12)/t6-/m0/s1
InChIKeyCJXPZSIPOZPKNR-LURJTMIESA-N
MW198.29 g/mol
LogP0.69
Rot. Bonds

About (8aS)-3,3-dimethyl-4-sulfanylidene-6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazin-1-one

(8aS)-3,3-dimethyl-4-sulfanylidene-6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 101368903) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is (8aS)-3,3-dimethyl-4-sulfanylidene-6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name(8aS)-3,3-dimethyl-4-sulfanylidene-6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID101368903
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name(8aS)-3,3-dimethyl-4-sulfanylidene-6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCC1(C)NC(=O)[C@@H]2CCCN2C1=S
InChIInChI=1S/C9H14N2OS/c1-9(2)8(13)11-5-3-4-6(11)7(12)10-9/h6H,3-5H2,1-2H3,(H,10,12)/t6-/m0/s1
InChIKeyCJXPZSIPOZPKNR-LURJTMIESA-N
XLogP0.69
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,9S,12S,15R)-3,6,6,9,12-pentamethyl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
CID 101044481
(3S,8aR)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 5325711
(9aS)-spiro[2,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-3,1'-cyclopropane]-1,4-dione
CID 155816681
2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
CID 3127917
(10S)-4-methyl-1,4,8-triazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-2,9-dione
CID 11447312
N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)acetamide
CID 71754883
(3R,6S,15S)-3,12-di(propan-2-yl)-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone
CID 23426982
3-hydroxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 146681249
(7aS)-2-methyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
CID 41097902
(8aS)-spiro[6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-3,4'-thiane]-1,4-dithione
CID 101368908
4-methyl-1,3,8-triazatricyclo[8.5.0.02,7]pentadeca-2(7),3,5-trien-9-one
CID 81136783
(6aR)-2-chloro-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 122561251

Frequently Asked Questions

What is the IUPAC name of (8aS)-3,3-dimethyl-4-sulfanylidene-6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of (8aS)-3,3-dimethyl-4-sulfanylidene-6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 101368903) is (8aS)-3,3-dimethyl-4-sulfanylidene-6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for (8aS)-3,3-dimethyl-4-sulfanylidene-6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for (8aS)-3,3-dimethyl-4-sulfanylidene-6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazin-1-one is CC1(C)NC(=O)[C@@H]2CCCN2C1=S.
What is the InChIKey of (8aS)-3,3-dimethyl-4-sulfanylidene-6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is CJXPZSIPOZPKNR-LURJTMIESA-N. The full InChI is InChI=1S/C9H14N2OS/c1-9(2)8(13)11-5-3-4-6(11)7(12)10-9/h6H,3-5H2,1-2H3,(H,10,12)/t6-/m0/s1.
What are the key properties of (8aS)-3,3-dimethyl-4-sulfanylidene-6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
(8aS)-3,3-dimethyl-4-sulfanylidene-6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 198.29 g/mol, XLogP of 0.69, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-3,3-dimethyl-4-sulfanylidene-6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 101368903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).