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

C16H14ClN2O3PS — CID 87380745

IUPACbenzene;1-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]prop-2-ynylphosphonic acid
SMILESC#CC(Sc1nc2ccc(Cl)cc2[nH]1)P(=O)(O)O.c1ccccc1
InChIInChI=1S/C10H8ClN2O3PS.C6H6/c1-2-9(17(14,15)16)18-10-12-7-4-3-6(11)5-8(7)13-10;1-2-4-6-5-3-1/h1,3-5,9H,(H,12,13)(H2,14,15,16);1-6H
InChIKeyVNCBFCANJNDXNJ-UHFFFAOYSA-N
MW380.79 g/mol
LogP4.13
Rot. Bonds3

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

benzene;1-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]prop-2-ynylphosphonic acid (PubChem CID 87380745) has the molecular formula C16H14ClN2O3PS and a molecular weight of 380.79 g/mol. Its IUPAC name is benzene;1-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]prop-2-ynylphosphonic acid.

Molecular Properties

Compound Namebenzene;1-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]prop-2-ynylphosphonic acid
PubChem CID87380745
Molecular FormulaC16H14ClN2O3PS
Molecular Weight380.79 g/mol
Exact Mass380.02
IUPAC Namebenzene;1-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]prop-2-ynylphosphonic acid
SMILESC#CC(Sc1nc2ccc(Cl)cc2[nH]1)P(=O)(O)O.c1ccccc1
InChIInChI=1S/C10H8ClN2O3PS.C6H6/c1-2-9(17(14,15)16)18-10-12-7-4-3-6(11)5-8(7)13-10;1-2-4-6-5-3-1/h1,3-5,9H,(H,12,13)(H2,14,15,16);1-6H
InChIKeyVNCBFCANJNDXNJ-UHFFFAOYSA-N
XLogP4.13
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.79
LogP ≤ 54.13
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

1-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]prop-2-ynylphosphonic acid
CID 87380746
(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-(methylcarbamoyl)-2-phenylacetamide
CID 7246804
(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-(3,5-dichlorophenyl)propanamide
CID 7225718
(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
(2S)-N-(3-acetylphenyl)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 2617970
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 2085290
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135467361

Frequently Asked Questions

What is the IUPAC name of benzene;1-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]prop-2-ynylphosphonic acid?
The IUPAC name of benzene;1-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]prop-2-ynylphosphonic acid (CID 87380745) is benzene;1-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]prop-2-ynylphosphonic acid.
What is the SMILES notation for benzene;1-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]prop-2-ynylphosphonic acid?
The canonical SMILES for benzene;1-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]prop-2-ynylphosphonic acid is C#CC(Sc1nc2ccc(Cl)cc2[nH]1)P(=O)(O)O.c1ccccc1.
What is the InChIKey of benzene;1-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]prop-2-ynylphosphonic acid?
The InChIKey is VNCBFCANJNDXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN2O3PS.C6H6/c1-2-9(17(14,15)16)18-10-12-7-4-3-6(11)5-8(7)13-10;1-2-4-6-5-3-1/h1,3-5,9H,(H,12,13)(H2,14,15,16);1-6H.
What are the key properties of benzene;1-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]prop-2-ynylphosphonic acid?
benzene;1-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]prop-2-ynylphosphonic acid has a molecular weight of 380.79 g/mol, XLogP of 4.13, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]prop-2-ynylphosphonic acid is sourced from PubChem (CID 87380745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).