[4-acetyloxy-2-(methylsulfanylmethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate

C17H17Cl3N2O5S — CID 22211474

IUPAC[4-acetyloxy-2-(methylsulfanylmethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate
SMILESCSCC1OC(n2c(Cl)nc3cc(Cl)c(Cl)cc32)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C17H17Cl3N2O5S/c1-7(23)25-14-13(6-28-3)27-16(15(14)26-8(2)24)22-12-5-10(19)9(18)4-11(12)21-17(22)20/h4-5,13-16H,6H2,1-3H3
InChIKeyHGJSCSCASKLPGW-UHFFFAOYSA-N
MW467.76 g/mol
LogP4.12
Rot. Bonds5

About [4-acetyloxy-2-(methylsulfanylmethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate

[4-acetyloxy-2-(methylsulfanylmethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate (PubChem CID 22211474) has the molecular formula C17H17Cl3N2O5S and a molecular weight of 467.76 g/mol. Its IUPAC name is [4-acetyloxy-2-(methylsulfanylmethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[4-acetyloxy-2-(methylsulfanylmethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate
PubChem CID22211474
Molecular FormulaC17H17Cl3N2O5S
Molecular Weight467.76 g/mol
Exact Mass465.99
IUPAC Name[4-acetyloxy-2-(methylsulfanylmethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate
SMILESCSCC1OC(n2c(Cl)nc3cc(Cl)c(Cl)cc32)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C17H17Cl3N2O5S/c1-7(23)25-14-13(6-28-3)27-16(15(14)26-8(2)24)22-12-5-10(19)9(18)4-11(12)21-17(22)20/h4-5,13-16H,6H2,1-3H3
InChIKeyHGJSCSCASKLPGW-UHFFFAOYSA-N
XLogP4.12
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.76
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-2-(methylsulfanylmethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate?
The IUPAC name of [4-acetyloxy-2-(methylsulfanylmethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate (CID 22211474) is [4-acetyloxy-2-(methylsulfanylmethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate.
What is the SMILES notation for [4-acetyloxy-2-(methylsulfanylmethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate?
The canonical SMILES for [4-acetyloxy-2-(methylsulfanylmethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate is CSCC1OC(n2c(Cl)nc3cc(Cl)c(Cl)cc32)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [4-acetyloxy-2-(methylsulfanylmethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate?
The InChIKey is HGJSCSCASKLPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl3N2O5S/c1-7(23)25-14-13(6-28-3)27-16(15(14)26-8(2)24)22-12-5-10(19)9(18)4-11(12)21-17(22)20/h4-5,13-16H,6H2,1-3H3.
What are the key properties of [4-acetyloxy-2-(methylsulfanylmethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate?
[4-acetyloxy-2-(methylsulfanylmethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate has a molecular weight of 467.76 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-2-(methylsulfanylmethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate is sourced from PubChem (CID 22211474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).