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

C12H12N2O2S — CID 7247501

IUPAC(3R)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxolan-2-one
SMILESCc1ccc2nc(S[C@@H]3CCOC3=O)[nH]c2c1
InChIInChI=1S/C12H12N2O2S/c1-7-2-3-8-9(6-7)14-12(13-8)17-10-4-5-16-11(10)15/h2-3,6,10H,4-5H2,1H3,(H,13,14)/t10-/m1/s1
InChIKeySPMSNQDVDBXXQZ-SNVBAGLBSA-N
MW248.31 g/mol
LogP2.28
Rot. Bonds2

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

(3R)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxolan-2-one (PubChem CID 7247501) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is (3R)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxolan-2-one.

Molecular Properties

Compound Name(3R)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxolan-2-one
PubChem CID7247501
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name(3R)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxolan-2-one
SMILESCc1ccc2nc(S[C@@H]3CCOC3=O)[nH]c2c1
InChIInChI=1S/C12H12N2O2S/c1-7-2-3-8-9(6-7)14-12(13-8)17-10-4-5-16-11(10)15/h2-3,6,10H,4-5H2,1H3,(H,13,14)/t10-/m1/s1
InChIKeySPMSNQDVDBXXQZ-SNVBAGLBSA-N
XLogP2.28
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,5R)-5-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxolan-2-one
CID 51458074
3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]azepan-2-one
CID 17461847
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid
CID 80997558
trans-(1R,2R)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclopentan-1-ol
CID 102735731
2-ethylsulfanyl-6-methyl-1H-benzimidazole
CID 923755
(3R)-3-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]oxolan-2-one
CID 41289604
6-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)disulfanyl]-1H-benzimidazole;molecular hydrogen
CID 144612475
1-(methylamino)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclopentane-1-carboxylic acid
CID 79646456
N-[3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
CID 5121963
6-methyl-2-(oxolan-3-yl)-1H-benzimidazole
CID 61311575
(3R)-3-[(2,5-dimethylphenyl)methylsulfanyl]oxolan-2-one
CID 95330233
6-methyl-2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1H-benzimidazole
CID 21043453

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxolan-2-one?
The IUPAC name of (3R)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxolan-2-one (CID 7247501) is (3R)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxolan-2-one.
What is the SMILES notation for (3R)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxolan-2-one?
The canonical SMILES for (3R)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxolan-2-one is Cc1ccc2nc(S[C@@H]3CCOC3=O)[nH]c2c1.
What is the InChIKey of (3R)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxolan-2-one?
The InChIKey is SPMSNQDVDBXXQZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-7-2-3-8-9(6-7)14-12(13-8)17-10-4-5-16-11(10)15/h2-3,6,10H,4-5H2,1H3,(H,13,14)/t10-/m1/s1.
What are the key properties of (3R)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxolan-2-one?
(3R)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxolan-2-one has a molecular weight of 248.31 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxolan-2-one is sourced from PubChem (CID 7247501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).