2-(prop-2-ynylsulfanylmethyl)-1H-benzimidazole

C11H10N2S — CID 18879570

IUPAC2-(prop-2-ynylsulfanylmethyl)-1H-benzimidazole
SMILESC#CCSCc1nc2ccccc2[nH]1
InChIInChI=1S/C11H10N2S/c1-2-7-14-8-11-12-9-5-3-4-6-10(9)13-11/h1,3-6H,7-8H2,(H,12,13)
InChIKeyKMQVUBYXAKTOSE-UHFFFAOYSA-N
MW202.28 g/mol
LogP2.43
Rot. Bonds3

About 2-(prop-2-ynylsulfanylmethyl)-1H-benzimidazole

2-(prop-2-ynylsulfanylmethyl)-1H-benzimidazole (PubChem CID 18879570) has the molecular formula C11H10N2S and a molecular weight of 202.28 g/mol. Its IUPAC name is 2-(prop-2-ynylsulfanylmethyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-(prop-2-ynylsulfanylmethyl)-1H-benzimidazole
PubChem CID18879570
Molecular FormulaC11H10N2S
Molecular Weight202.28 g/mol
Exact Mass202.06
IUPAC Name2-(prop-2-ynylsulfanylmethyl)-1H-benzimidazole
SMILESC#CCSCc1nc2ccccc2[nH]1
InChIInChI=1S/C11H10N2S/c1-2-7-14-8-11-12-9-5-3-4-6-10(9)13-11/h1,3-6H,7-8H2,(H,12,13)
InChIKeyKMQVUBYXAKTOSE-UHFFFAOYSA-N
XLogP2.43
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(prop-2-ynylsulfanylmethyl)-1H-benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanylmethyl]-1H-benzimidazole
CID 13163511
3-(1H-benzimidazol-2-ylmethylsulfanyl)propan-1-amine
CID 66220038
2-(2-methoxyethylsulfanylmethyl)-1H-benzimidazole
CID 18811154
2-[(4-methylphenyl)methylsulfanylmethyl]-1H-benzimidazole
CID 954581
ethyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)acetate
CID 47117793
2-[[(2S)-butan-2-yl]sulfanylmethyl]-1H-benzimidazole
CID 886868
CID 58296357
CID 58296357
2-(1H-benzimidazol-2-yl)acetonitrile
CID 53446454
2-[7-(1H-benzimidazol-2-yl)heptyl]-1H-benzimidazole dichloride
CID 21205310
CID 87640795
CID 87640795
1H-benzimidazol-2-ylmethanamine;hydrate
CID 23192500
bis(2-ethyl-1H-benzimidazole);sulfane
CID 68768079

Frequently Asked Questions

What is the IUPAC name of 2-(prop-2-ynylsulfanylmethyl)-1H-benzimidazole?
The IUPAC name of 2-(prop-2-ynylsulfanylmethyl)-1H-benzimidazole (CID 18879570) is 2-(prop-2-ynylsulfanylmethyl)-1H-benzimidazole.
What is the SMILES notation for 2-(prop-2-ynylsulfanylmethyl)-1H-benzimidazole?
The canonical SMILES for 2-(prop-2-ynylsulfanylmethyl)-1H-benzimidazole is C#CCSCc1nc2ccccc2[nH]1.
What is the InChIKey of 2-(prop-2-ynylsulfanylmethyl)-1H-benzimidazole?
The InChIKey is KMQVUBYXAKTOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2S/c1-2-7-14-8-11-12-9-5-3-4-6-10(9)13-11/h1,3-6H,7-8H2,(H,12,13).
What are the key properties of 2-(prop-2-ynylsulfanylmethyl)-1H-benzimidazole?
2-(prop-2-ynylsulfanylmethyl)-1H-benzimidazole has a molecular weight of 202.28 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-ynylsulfanylmethyl)-1H-benzimidazole is sourced from PubChem (CID 18879570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).