S-[4-(3H-benzimidazol-5-yl)but-3-enyl] ethanethioate

C13H14N2OS — CID 170480252

IUPACS-[4-(3H-benzimidazol-5-yl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccc2nc[nH]c2c1
InChIInChI=1S/C13H14N2OS/c1-10(16)17-7-3-2-4-11-5-6-12-13(8-11)15-9-14-12/h2,4-6,8-9H,3,7H2,1H3,(H,14,15)
InChIKeyKAOKYTMKEQHPRB-UHFFFAOYSA-N
MW246.33 g/mol
LogP3.25
Rot. Bonds4

About S-[4-(3H-benzimidazol-5-yl)but-3-enyl] ethanethioate

S-[4-(3H-benzimidazol-5-yl)but-3-enyl] ethanethioate (PubChem CID 170480252) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is S-[4-(3H-benzimidazol-5-yl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(3H-benzimidazol-5-yl)but-3-enyl] ethanethioate
PubChem CID170480252
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC NameS-[4-(3H-benzimidazol-5-yl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccc2nc[nH]c2c1
InChIInChI=1S/C13H14N2OS/c1-10(16)17-7-3-2-4-11-5-6-12-13(8-11)15-9-14-12/h2,4-6,8-9H,3,7H2,1H3,(H,14,15)
InChIKeyKAOKYTMKEQHPRB-UHFFFAOYSA-N
XLogP3.25
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[4-(4-oxo-1H-quinolin-7-yl)but-3-enyl] ethanethioate
CID 170480883
S-[4-(7H-purin-6-yl)but-3-enyl] ethanethioate
CID 170480242
S-[4-[4-fluoro-3-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate
CID 170479991
2-[4-(4-acetylsulfanylbut-1-enyl)-2-fluorophenyl]acetic acid
CID 170480631
5-(4-acetylsulfanylbut-1-enyl)-2-bromobenzoic acid
CID 170481223
S-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)but-3-enyl] ethanethioate
CID 170480245
S-[4-[4-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate
CID 170479705
S-[4-(3,4-dimethoxyphenyl)but-3-enyl] ethanethioate
CID 170480387
S-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enyl] ethanethioate
CID 170479775
S-[4-(4-carbamoylphenyl)but-3-enyl] ethanethioate
CID 170480216
S-[4-(3-formylphenyl)but-3-enyl] ethanethioate
CID 170479709
5-(4-acetylsulfanylbut-1-enyl)-2-aminobenzoic acid
CID 170480540

Frequently Asked Questions

What is the IUPAC name of S-[4-(3H-benzimidazol-5-yl)but-3-enyl] ethanethioate?
The IUPAC name of S-[4-(3H-benzimidazol-5-yl)but-3-enyl] ethanethioate (CID 170480252) is S-[4-(3H-benzimidazol-5-yl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-(3H-benzimidazol-5-yl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-(3H-benzimidazol-5-yl)but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1ccc2nc[nH]c2c1.
What is the InChIKey of S-[4-(3H-benzimidazol-5-yl)but-3-enyl] ethanethioate?
The InChIKey is KAOKYTMKEQHPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-10(16)17-7-3-2-4-11-5-6-12-13(8-11)15-9-14-12/h2,4-6,8-9H,3,7H2,1H3,(H,14,15).
What are the key properties of S-[4-(3H-benzimidazol-5-yl)but-3-enyl] ethanethioate?
S-[4-(3H-benzimidazol-5-yl)but-3-enyl] ethanethioate has a molecular weight of 246.33 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(3H-benzimidazol-5-yl)but-3-enyl] ethanethioate is sourced from PubChem (CID 170480252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).