2-prop-2-ynylsulfanyl-2H-benzimidazole

C10H8N2S — CID 45077866

IUPAC2-prop-2-ynylsulfanyl-2H-benzimidazole
SMILESC#CCSC1N=c2ccccc2=N1
InChIInChI=1S/C10H8N2S/c1-2-7-13-10-11-8-5-3-4-6-9(8)12-10/h1,3-6,10H,7H2
InChIKeyBHUFYBZASXXAJY-UHFFFAOYSA-N
MW188.25 g/mol
LogP0.59
Rot. Bonds2

About 2-prop-2-ynylsulfanyl-2H-benzimidazole

2-prop-2-ynylsulfanyl-2H-benzimidazole (PubChem CID 45077866) has the molecular formula C10H8N2S and a molecular weight of 188.25 g/mol. Its IUPAC name is 2-prop-2-ynylsulfanyl-2H-benzimidazole.

Molecular Properties

Compound Name2-prop-2-ynylsulfanyl-2H-benzimidazole
PubChem CID45077866
Molecular FormulaC10H8N2S
Molecular Weight188.25 g/mol
Exact Mass188.04
IUPAC Name2-prop-2-ynylsulfanyl-2H-benzimidazole
SMILESC#CCSC1N=c2ccccc2=N1
InChIInChI=1S/C10H8N2S/c1-2-7-13-10-11-8-5-3-4-6-9(8)12-10/h1,3-6,10H,7H2
InChIKeyBHUFYBZASXXAJY-UHFFFAOYSA-N
XLogP0.59
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-ynylsulfanyl-2H-benzimidazole?
The IUPAC name of 2-prop-2-ynylsulfanyl-2H-benzimidazole (CID 45077866) is 2-prop-2-ynylsulfanyl-2H-benzimidazole.
What is the SMILES notation for 2-prop-2-ynylsulfanyl-2H-benzimidazole?
The canonical SMILES for 2-prop-2-ynylsulfanyl-2H-benzimidazole is C#CCSC1N=c2ccccc2=N1.
What is the InChIKey of 2-prop-2-ynylsulfanyl-2H-benzimidazole?
The InChIKey is BHUFYBZASXXAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2S/c1-2-7-13-10-11-8-5-3-4-6-9(8)12-10/h1,3-6,10H,7H2.
What are the key properties of 2-prop-2-ynylsulfanyl-2H-benzimidazole?
2-prop-2-ynylsulfanyl-2H-benzimidazole has a molecular weight of 188.25 g/mol, XLogP of 0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynylsulfanyl-2H-benzimidazole is sourced from PubChem (CID 45077866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).