(7aS)-2-methyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one

C7H10N2OS — CID 41097902

IUPAC(7aS)-2-methyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
SMILESCN1C(=O)[C@@H]2CCCN2C1=S
InChIInChI=1S/C7H10N2OS/c1-8-6(10)5-3-2-4-9(5)7(8)11/h5H,2-4H2,1H3/t5-/m0/s1
InChIKeyNRMNEJAWNNAIBM-YFKPBYRVSA-N
MW170.24 g/mol
LogP0.21
Rot. Bonds

About (7aS)-2-methyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one

(7aS)-2-methyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one (PubChem CID 41097902) has the molecular formula C7H10N2OS and a molecular weight of 170.24 g/mol. Its IUPAC name is (7aS)-2-methyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one.

Molecular Properties

Compound Name(7aS)-2-methyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
PubChem CID41097902
Molecular FormulaC7H10N2OS
Molecular Weight170.24 g/mol
Exact Mass170.05
IUPAC Name(7aS)-2-methyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
SMILESCN1C(=O)[C@@H]2CCCN2C1=S
InChIInChI=1S/C7H10N2OS/c1-8-6(10)5-3-2-4-9(5)7(8)11/h5H,2-4H2,1H3/t5-/m0/s1
InChIKeyNRMNEJAWNNAIBM-YFKPBYRVSA-N
XLogP0.21
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.24
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7aS)-2-methyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
The IUPAC name of (7aS)-2-methyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one (CID 41097902) is (7aS)-2-methyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one.
What is the SMILES notation for (7aS)-2-methyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
The canonical SMILES for (7aS)-2-methyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one is CN1C(=O)[C@@H]2CCCN2C1=S.
What is the InChIKey of (7aS)-2-methyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
The InChIKey is NRMNEJAWNNAIBM-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H10N2OS/c1-8-6(10)5-3-2-4-9(5)7(8)11/h5H,2-4H2,1H3/t5-/m0/s1.
What are the key properties of (7aS)-2-methyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
(7aS)-2-methyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one has a molecular weight of 170.24 g/mol, XLogP of 0.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-2-methyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one is sourced from PubChem (CID 41097902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).