1-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]prop-2-ynylphosphonic acid

C10H8ClN2O3PS — CID 87380746

IUPAC1-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]prop-2-ynylphosphonic acid
SMILESC#CC(Sc1nc2ccc(Cl)cc2[nH]1)P(=O)(O)O
InChIInChI=1S/C10H8ClN2O3PS/c1-2-9(17(14,15)16)18-10-12-7-4-3-6(11)5-8(7)13-10/h1,3-5,9H,(H,12,13)(H2,14,15,16)
InChIKeyXELVOLNNIUBOOI-UHFFFAOYSA-N
MW302.68 g/mol
LogP2.45
Rot. Bonds3

About 1-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]prop-2-ynylphosphonic acid

1-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]prop-2-ynylphosphonic acid (PubChem CID 87380746) has the molecular formula C10H8ClN2O3PS and a molecular weight of 302.68 g/mol. Its IUPAC name is 1-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]prop-2-ynylphosphonic acid.

Molecular Properties

Compound Name1-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]prop-2-ynylphosphonic acid
PubChem CID87380746
Molecular FormulaC10H8ClN2O3PS
Molecular Weight302.68 g/mol
Exact Mass301.97
IUPAC Name1-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]prop-2-ynylphosphonic acid
SMILESC#CC(Sc1nc2ccc(Cl)cc2[nH]1)P(=O)(O)O
InChIInChI=1S/C10H8ClN2O3PS/c1-2-9(17(14,15)16)18-10-12-7-4-3-6(11)5-8(7)13-10/h1,3-5,9H,(H,12,13)(H2,14,15,16)
InChIKeyXELVOLNNIUBOOI-UHFFFAOYSA-N
XLogP2.45
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.68
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzene;1-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]prop-2-ynylphosphonic acid
CID 87380745
(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
CID 36688844
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]butanoic acid
CID 50878281
(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)propanamide
CID 7225718
(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide
CID 7246804
(2S)-N-(3-acetylphenyl)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 2617970
(2R)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide
CID 9267560
(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 7225818
(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 27353118
(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
CID 7225808
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
CID 4817806
3-(2,5-dichlorophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
CID 4198724

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]prop-2-ynylphosphonic acid?
The IUPAC name of 1-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]prop-2-ynylphosphonic acid (CID 87380746) is 1-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]prop-2-ynylphosphonic acid.
What is the SMILES notation for 1-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]prop-2-ynylphosphonic acid?
The canonical SMILES for 1-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]prop-2-ynylphosphonic acid is C#CC(Sc1nc2ccc(Cl)cc2[nH]1)P(=O)(O)O.
What is the InChIKey of 1-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]prop-2-ynylphosphonic acid?
The InChIKey is XELVOLNNIUBOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN2O3PS/c1-2-9(17(14,15)16)18-10-12-7-4-3-6(11)5-8(7)13-10/h1,3-5,9H,(H,12,13)(H2,14,15,16).
What are the key properties of 1-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]prop-2-ynylphosphonic acid?
1-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]prop-2-ynylphosphonic acid has a molecular weight of 302.68 g/mol, XLogP of 2.45, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]prop-2-ynylphosphonic acid is sourced from PubChem (CID 87380746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).