(3S,5R)-5-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxolan-2-one

C13H14N2O2S — CID 51458074

IUPAC(3S,5R)-5-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxolan-2-one
SMILESCc1ccc2nc(S[C@H]3C[C@@H](C)OC3=O)[nH]c2c1
InChIInChI=1S/C13H14N2O2S/c1-7-3-4-9-10(5-7)15-13(14-9)18-11-6-8(2)17-12(11)16/h3-5,8,11H,6H2,1-2H3,(H,14,15)/t8-,11+/m1/s1
InChIKeyOUGRTFCAFINCRJ-KCJUWKMLSA-N
MW262.33 g/mol
LogP2.67
Rot. Bonds2

About (3S,5R)-5-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxolan-2-one

(3S,5R)-5-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxolan-2-one (PubChem CID 51458074) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is (3S,5R)-5-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxolan-2-one.

Molecular Properties

Compound Name(3S,5R)-5-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxolan-2-one
PubChem CID51458074
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name(3S,5R)-5-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxolan-2-one
SMILESCc1ccc2nc(S[C@H]3C[C@@H](C)OC3=O)[nH]c2c1
InChIInChI=1S/C13H14N2O2S/c1-7-3-4-9-10(5-7)15-13(14-9)18-11-6-8(2)17-12(11)16/h3-5,8,11H,6H2,1-2H3,(H,14,15)/t8-,11+/m1/s1
InChIKeyOUGRTFCAFINCRJ-KCJUWKMLSA-N
XLogP2.67
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,5R)-5-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxolan-2-one with MolForge

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Related Compounds

(3R)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxolan-2-one
CID 7247501
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid
CID 80997558
3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]azepan-2-one
CID 17461847
2-ethylsulfanyl-6-methyl-1H-benzimidazole
CID 923755
trans-(1R,2R)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclopentan-1-ol
CID 102735731
6-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)disulfanyl]-1H-benzimidazole;molecular hydrogen
CID 144612475
N-[3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
CID 5121963
1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-2-one
CID 15133696
6-methyl-2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1H-benzimidazole
CID 21043453
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetaldehyde
CID 62875439
1-(methylamino)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclopentane-1-carboxylic acid
CID 79646456
4-[1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethyl]morpholine
CID 57270676

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxolan-2-one?
The IUPAC name of (3S,5R)-5-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxolan-2-one (CID 51458074) is (3S,5R)-5-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxolan-2-one.
What is the SMILES notation for (3S,5R)-5-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxolan-2-one?
The canonical SMILES for (3S,5R)-5-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxolan-2-one is Cc1ccc2nc(S[C@H]3C[C@@H](C)OC3=O)[nH]c2c1.
What is the InChIKey of (3S,5R)-5-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxolan-2-one?
The InChIKey is OUGRTFCAFINCRJ-KCJUWKMLSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-7-3-4-9-10(5-7)15-13(14-9)18-11-6-8(2)17-12(11)16/h3-5,8,11H,6H2,1-2H3,(H,14,15)/t8-,11+/m1/s1.
What are the key properties of (3S,5R)-5-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxolan-2-one?
(3S,5R)-5-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxolan-2-one has a molecular weight of 262.33 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxolan-2-one is sourced from PubChem (CID 51458074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).