[(3aS,7aS)-3-acetyloxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl] acetate

C11H16N2O4S — CID 100936893

IUPAC[(3aS,7aS)-3-acetyloxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl] acetate
SMILESCC(=O)ON1C(=S)N(OC(C)=O)[C@H]2CCCC[C@@H]21
InChIInChI=1S/C11H16N2O4S/c1-7(14)16-12-9-5-3-4-6-10(9)13(11(12)18)17-8(2)15/h9-10H,3-6H2,1-2H3/t9-,10-/m0/s1
InChIKeyJRRFRSFKTZLASB-UWVGGRQHSA-N
MW272.33 g/mol
LogP1.16
Rot. Bonds2

About [(3aS,7aS)-3-acetyloxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl] acetate

[(3aS,7aS)-3-acetyloxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl] acetate (PubChem CID 100936893) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is [(3aS,7aS)-3-acetyloxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl] acetate.

Molecular Properties

Compound Name[(3aS,7aS)-3-acetyloxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl] acetate
PubChem CID100936893
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name[(3aS,7aS)-3-acetyloxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl] acetate
SMILESCC(=O)ON1C(=S)N(OC(C)=O)[C@H]2CCCC[C@@H]21
InChIInChI=1S/C11H16N2O4S/c1-7(14)16-12-9-5-3-4-6-10(9)13(11(12)18)17-8(2)15/h9-10H,3-6H2,1-2H3/t9-,10-/m0/s1
InChIKeyJRRFRSFKTZLASB-UWVGGRQHSA-N
XLogP1.16
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(3aS,7aS)-3-acetyloxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl] acetate?
The IUPAC name of [(3aS,7aS)-3-acetyloxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl] acetate (CID 100936893) is [(3aS,7aS)-3-acetyloxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl] acetate.
What is the SMILES notation for [(3aS,7aS)-3-acetyloxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl] acetate?
The canonical SMILES for [(3aS,7aS)-3-acetyloxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl] acetate is CC(=O)ON1C(=S)N(OC(C)=O)[C@H]2CCCC[C@@H]21.
What is the InChIKey of [(3aS,7aS)-3-acetyloxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl] acetate?
The InChIKey is JRRFRSFKTZLASB-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-7(14)16-12-9-5-3-4-6-10(9)13(11(12)18)17-8(2)15/h9-10H,3-6H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of [(3aS,7aS)-3-acetyloxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl] acetate?
[(3aS,7aS)-3-acetyloxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl] acetate has a molecular weight of 272.33 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aS)-3-acetyloxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl] acetate is sourced from PubChem (CID 100936893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).