S-[3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enyl] ethanethioate

C13H14N2OS — CID 169457386

IUPACS-[3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc2nc(C)[nH]c2c1
InChIInChI=1S/C13H14N2OS/c1-9-14-12-6-5-11(8-13(12)15-9)4-3-7-17-10(2)16/h3-6,8H,7H2,1-2H3,(H,14,15)
InChIKeyBJZBMTOZMGSDQW-UHFFFAOYSA-N
MW246.33 g/mol
LogP3.16
Rot. Bonds3

About S-[3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enyl] ethanethioate

S-[3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enyl] ethanethioate (PubChem CID 169457386) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is S-[3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enyl] ethanethioate
PubChem CID169457386
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC NameS-[3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc2nc(C)[nH]c2c1
InChIInChI=1S/C13H14N2OS/c1-9-14-12-6-5-11(8-13(12)15-9)4-3-7-17-10(2)16/h3-6,8H,7H2,1-2H3,(H,14,15)
InChIKeyBJZBMTOZMGSDQW-UHFFFAOYSA-N
XLogP3.16
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enyl]acetamide
CID 169465629
(E)-3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoic acid
CID 59470779
4-(2-methyl-3H-benzimidazol-5-yl)but-3-ene-1-thiol
CID 170478501
S-[3-(1H-indol-5-yl)prop-2-enyl] ethanethioate
CID 169457351
methyl 3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoate
CID 169479121
S-[3-(3-fluoro-4-formylphenyl)prop-2-enyl] ethanethioate
CID 169457100
S-[3-(6-aminonaphthalen-2-yl)prop-2-enyl] ethanethioate
CID 169457957
S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enyl] ethanethioate
CID 169456703
S-[3-(3-oxo-2H-isoquinolin-6-yl)prop-2-enyl] ethanethioate
CID 169457974
S-[3-(4-pyridin-4-ylphenyl)prop-2-enyl] ethanethioate
CID 169458451
S-[3-(5-methyl-3-pyridinyl)prop-2-enyl] ethanethioate
CID 169456668
S-[3-(2-fluoro-4-formylphenyl)prop-2-enyl] ethanethioate
CID 169457093

Frequently Asked Questions

What is the IUPAC name of S-[3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enyl] ethanethioate (CID 169457386) is S-[3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1ccc2nc(C)[nH]c2c1.
What is the InChIKey of S-[3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enyl] ethanethioate?
The InChIKey is BJZBMTOZMGSDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-9-14-12-6-5-11(8-13(12)15-9)4-3-7-17-10(2)16/h3-6,8H,7H2,1-2H3,(H,14,15).
What are the key properties of S-[3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enyl] ethanethioate?
S-[3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enyl] ethanethioate has a molecular weight of 246.33 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169457386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).