3-(1-propan-2-ylbenzimidazol-2-yl)sulfanyloxolan-2-one

C14H16N2O2S — CID 2998904

IUPAC3-(1-propan-2-ylbenzimidazol-2-yl)sulfanyloxolan-2-one
SMILESCC(C)n1c(SC2CCOC2=O)nc2ccccc21
InChIInChI=1S/C14H16N2O2S/c1-9(2)16-11-6-4-3-5-10(11)15-14(16)19-12-7-8-18-13(12)17/h3-6,9,12H,7-8H2,1-2H3
InChIKeyZQFHMDYMDJKKLB-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.02
Rot. Bonds3

About 3-(1-propan-2-ylbenzimidazol-2-yl)sulfanyloxolan-2-one

3-(1-propan-2-ylbenzimidazol-2-yl)sulfanyloxolan-2-one (PubChem CID 2998904) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 3-(1-propan-2-ylbenzimidazol-2-yl)sulfanyloxolan-2-one.

Molecular Properties

Compound Name3-(1-propan-2-ylbenzimidazol-2-yl)sulfanyloxolan-2-one
PubChem CID2998904
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name3-(1-propan-2-ylbenzimidazol-2-yl)sulfanyloxolan-2-one
SMILESCC(C)n1c(SC2CCOC2=O)nc2ccccc21
InChIInChI=1S/C14H16N2O2S/c1-9(2)16-11-6-4-3-5-10(11)15-14(16)19-12-7-8-18-13(12)17/h3-6,9,12H,7-8H2,1-2H3
InChIKeyZQFHMDYMDJKKLB-UHFFFAOYSA-N
XLogP3.02
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1-Benzyl-1H-benzimidazol-2-yl)thio]-propanoic acid
CID 776881
ethyl 2-(1H-1,3-benzodiazol-2-ylsulfanyl)acetate
CID 21564
3-(1-Phenyl-1H-benzoimidazol-2-ylsulfanyl)-propionic acid
CID 614520
(2-sec-Butylsulfanyl-benzoimidazol-1-yl)-acetic acid
CID 2772439
methyl [2-(benzylsulfanyl)-1H-benzimidazol-1-yl]acetate
CID 3849497
[2-(Ethylthio)-1H-benzimidazol-1-yl]acetic acid
CID 675052
(1-Ethyl-1H-benzoimidazol-2-ylsulfanyl)-acetic acid
CID 720898
2-[(1-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetic acid
CID 796323
1-[2-(1-Methylbenzimidazol-2-yl)sulfanylacetyl]pyrrolidin-2-one
CID 5005471
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 16325561
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide
CID 25161568
Benzimidazole-1-carboxylic acid, 2-dimethylaminocarbonylmethylthio-, isobutyl ester
CID 591296

Frequently Asked Questions

What is the IUPAC name of 3-(1-propan-2-ylbenzimidazol-2-yl)sulfanyloxolan-2-one?
The IUPAC name of 3-(1-propan-2-ylbenzimidazol-2-yl)sulfanyloxolan-2-one (CID 2998904) is 3-(1-propan-2-ylbenzimidazol-2-yl)sulfanyloxolan-2-one.
What is the SMILES notation for 3-(1-propan-2-ylbenzimidazol-2-yl)sulfanyloxolan-2-one?
The canonical SMILES for 3-(1-propan-2-ylbenzimidazol-2-yl)sulfanyloxolan-2-one is CC(C)n1c(SC2CCOC2=O)nc2ccccc21.
What is the InChIKey of 3-(1-propan-2-ylbenzimidazol-2-yl)sulfanyloxolan-2-one?
The InChIKey is ZQFHMDYMDJKKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-9(2)16-11-6-4-3-5-10(11)15-14(16)19-12-7-8-18-13(12)17/h3-6,9,12H,7-8H2,1-2H3.
What are the key properties of 3-(1-propan-2-ylbenzimidazol-2-yl)sulfanyloxolan-2-one?
3-(1-propan-2-ylbenzimidazol-2-yl)sulfanyloxolan-2-one has a molecular weight of 276.36 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-propan-2-ylbenzimidazol-2-yl)sulfanyloxolan-2-one is sourced from PubChem (CID 2998904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).