(1S,2R,3S,5S)-3-(2-benzylsulfanyl-5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol

C20H20Cl2N2O3S — CID 57047745

IUPAC(1S,2R,3S,5S)-3-(2-benzylsulfanyl-5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESOC[C@@H]1C[C@H](n2c(SCc3ccccc3)nc3cc(Cl)c(Cl)cc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H20Cl2N2O3S/c21-13-7-15-16(8-14(13)22)24(17-6-12(9-25)18(26)19(17)27)20(23-15)28-10-11-4-2-1-3-5-11/h1-5,7-8,12,17-19,25-27H,6,9-10H2/t12-,17-,18-,19+/m0/s1
InChIKeyKOXZYBBNYWWBIP-OZOSWLFCSA-N
MW439.36 g/mol
LogP3.91
Rot. Bonds5

About (1S,2R,3S,5S)-3-(2-benzylsulfanyl-5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol

(1S,2R,3S,5S)-3-(2-benzylsulfanyl-5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 57047745) has the molecular formula C20H20Cl2N2O3S and a molecular weight of 439.36 g/mol. Its IUPAC name is (1S,2R,3S,5S)-3-(2-benzylsulfanyl-5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3S,5S)-3-(2-benzylsulfanyl-5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID57047745
Molecular FormulaC20H20Cl2N2O3S
Molecular Weight439.36 g/mol
Exact Mass438.06
IUPAC Name(1S,2R,3S,5S)-3-(2-benzylsulfanyl-5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESOC[C@@H]1C[C@H](n2c(SCc3ccccc3)nc3cc(Cl)c(Cl)cc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H20Cl2N2O3S/c21-13-7-15-16(8-14(13)22)24(17-6-12(9-25)18(26)19(17)27)20(23-15)28-10-11-4-2-1-3-5-11/h1-5,7-8,12,17-19,25-27H,6,9-10H2/t12-,17-,18-,19+/m0/s1
InChIKeyKOXZYBBNYWWBIP-OZOSWLFCSA-N
XLogP3.91
TPSA78.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.36
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5S)-3-(2-benzylsulfanyl-5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3S,5S)-3-(2-benzylsulfanyl-5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 57047745) is (1S,2R,3S,5S)-3-(2-benzylsulfanyl-5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3S,5S)-3-(2-benzylsulfanyl-5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3S,5S)-3-(2-benzylsulfanyl-5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol is OC[C@@H]1C[C@H](n2c(SCc3ccccc3)nc3cc(Cl)c(Cl)cc32)[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,2R,3S,5S)-3-(2-benzylsulfanyl-5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is KOXZYBBNYWWBIP-OZOSWLFCSA-N. The full InChI is InChI=1S/C20H20Cl2N2O3S/c21-13-7-15-16(8-14(13)22)24(17-6-12(9-25)18(26)19(17)27)20(23-15)28-10-11-4-2-1-3-5-11/h1-5,7-8,12,17-19,25-27H,6,9-10H2/t12-,17-,18-,19+/m0/s1.
What are the key properties of (1S,2R,3S,5S)-3-(2-benzylsulfanyl-5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1S,2R,3S,5S)-3-(2-benzylsulfanyl-5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 439.36 g/mol, XLogP of 3.91, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,5S)-3-(2-benzylsulfanyl-5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 57047745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).