3-(1-benzylbenzimidazol-2-yl)sulfanyloxolan-2-one

C18H16N2O2S — CID 2948635

IUPAC3-(1-benzylbenzimidazol-2-yl)sulfanyloxolan-2-one
SMILESO=C1OCCC1Sc1nc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C18H16N2O2S/c21-17-16(10-11-22-17)23-18-19-14-8-4-5-9-15(14)20(18)12-13-6-2-1-3-7-13/h1-9,16H,10-12H2
InChIKeyPASDTLWASOQQGV-UHFFFAOYSA-N
MW324.40 g/mol
LogP3.49
Rot. Bonds4

About 3-(1-benzylbenzimidazol-2-yl)sulfanyloxolan-2-one

3-(1-benzylbenzimidazol-2-yl)sulfanyloxolan-2-one (PubChem CID 2948635) has the molecular formula C18H16N2O2S and a molecular weight of 324.40 g/mol. Its IUPAC name is 3-(1-benzylbenzimidazol-2-yl)sulfanyloxolan-2-one.

Molecular Properties

Compound Name3-(1-benzylbenzimidazol-2-yl)sulfanyloxolan-2-one
PubChem CID2948635
Molecular FormulaC18H16N2O2S
Molecular Weight324.40 g/mol
Exact Mass324.09
IUPAC Name3-(1-benzylbenzimidazol-2-yl)sulfanyloxolan-2-one
SMILESO=C1OCCC1Sc1nc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C18H16N2O2S/c21-17-16(10-11-22-17)23-18-19-14-8-4-5-9-15(14)20(18)12-13-6-2-1-3-7-13/h1-9,16H,10-12H2
InChIKeyPASDTLWASOQQGV-UHFFFAOYSA-N
XLogP3.49
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylbenzimidazol-2-yl)sulfanyloxolan-2-one?
The IUPAC name of 3-(1-benzylbenzimidazol-2-yl)sulfanyloxolan-2-one (CID 2948635) is 3-(1-benzylbenzimidazol-2-yl)sulfanyloxolan-2-one.
What is the SMILES notation for 3-(1-benzylbenzimidazol-2-yl)sulfanyloxolan-2-one?
The canonical SMILES for 3-(1-benzylbenzimidazol-2-yl)sulfanyloxolan-2-one is O=C1OCCC1Sc1nc2ccccc2n1Cc1ccccc1.
What is the InChIKey of 3-(1-benzylbenzimidazol-2-yl)sulfanyloxolan-2-one?
The InChIKey is PASDTLWASOQQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c21-17-16(10-11-22-17)23-18-19-14-8-4-5-9-15(14)20(18)12-13-6-2-1-3-7-13/h1-9,16H,10-12H2.
What are the key properties of 3-(1-benzylbenzimidazol-2-yl)sulfanyloxolan-2-one?
3-(1-benzylbenzimidazol-2-yl)sulfanyloxolan-2-one has a molecular weight of 324.40 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylbenzimidazol-2-yl)sulfanyloxolan-2-one is sourced from PubChem (CID 2948635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).