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

C18H16N2O2S — CID 975976

IUPAC(3R)-3-(1-benzylbenzimidazol-2-yl)sulfanyloxolan-2-one
SMILESO=C1OCC[C@H]1Sc1nc2ccccc2n1Cc1ccccc1
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/t16-/m1/s1
InChIKeyPASDTLWASOQQGV-MRXNPFEDSA-N
MW324.40 g/mol
LogP3.49
Rot. Bonds4

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

(3R)-3-(1-benzylbenzimidazol-2-yl)sulfanyloxolan-2-one (PubChem CID 975976) has the molecular formula C18H16N2O2S and a molecular weight of 324.40 g/mol. Its IUPAC name is (3R)-3-(1-benzylbenzimidazol-2-yl)sulfanyloxolan-2-one.

Molecular Properties

Compound Name(3R)-3-(1-benzylbenzimidazol-2-yl)sulfanyloxolan-2-one
PubChem CID975976
Molecular FormulaC18H16N2O2S
Molecular Weight324.40 g/mol
Exact Mass324.09
IUPAC Name(3R)-3-(1-benzylbenzimidazol-2-yl)sulfanyloxolan-2-one
SMILESO=C1OCC[C@H]1Sc1nc2ccccc2n1Cc1ccccc1
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/t16-/m1/s1
InChIKeyPASDTLWASOQQGV-MRXNPFEDSA-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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Related Compounds

3-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)oxolan-2-one
CID 42898564
2-[(3R)-2-oxooxolan-3-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 9407521
(3S)-3-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
CID 7988732
3-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 4881901
(3S)-3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2586244
(3S)-3-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyloxolan-2-one
CID 7041360
(3R)-3-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2578164
4-[(4-methylphenyl)methyl]-1-(2-oxooxolan-3-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 3929799
1-benzyl-2-ethylsulfanylbenzimidazole
CID 700789
1-ethyl-2-[(3R)-2-oxooxolan-3-yl]sulfanylbenzimidazole-5-sulfonamide
CID 40657608
(3R)-3-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
CID 42411442
3-(2-methylphenyl)-2-(2-oxooxolan-3-yl)sulfanylquinazolin-4-one
CID 23826057

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1-benzylbenzimidazol-2-yl)sulfanyloxolan-2-one?
The IUPAC name of (3R)-3-(1-benzylbenzimidazol-2-yl)sulfanyloxolan-2-one (CID 975976) is (3R)-3-(1-benzylbenzimidazol-2-yl)sulfanyloxolan-2-one.
What is the SMILES notation for (3R)-3-(1-benzylbenzimidazol-2-yl)sulfanyloxolan-2-one?
The canonical SMILES for (3R)-3-(1-benzylbenzimidazol-2-yl)sulfanyloxolan-2-one is O=C1OCC[C@H]1Sc1nc2ccccc2n1Cc1ccccc1.
What is the InChIKey of (3R)-3-(1-benzylbenzimidazol-2-yl)sulfanyloxolan-2-one?
The InChIKey is PASDTLWASOQQGV-MRXNPFEDSA-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/t16-/m1/s1.
What are the key properties of (3R)-3-(1-benzylbenzimidazol-2-yl)sulfanyloxolan-2-one?
(3R)-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 (3R)-3-(1-benzylbenzimidazol-2-yl)sulfanyloxolan-2-one is sourced from PubChem (CID 975976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).