1-(1H-benzimidazol-2-yl)-2-(2,5-dichlorophenyl)ethanethiol

C15H12Cl2N2S — CID 17015142

IUPAC1-(1H-benzimidazol-2-yl)-2-(2,5-dichlorophenyl)ethanethiol
SMILESSC(Cc1cc(Cl)ccc1Cl)c1nc2ccccc2[nH]1
InChIInChI=1S/C15H12Cl2N2S/c16-10-5-6-11(17)9(7-10)8-14(20)15-18-12-3-1-2-4-13(12)19-15/h1-7,14,20H,8H2,(H,18,19)
InChIKeyLYTSIBHTDDLDGT-UHFFFAOYSA-N
MW323.25 g/mol
LogP5.08
Rot. Bonds3

About 1-(1H-benzimidazol-2-yl)-2-(2,5-dichlorophenyl)ethanethiol

1-(1H-benzimidazol-2-yl)-2-(2,5-dichlorophenyl)ethanethiol (PubChem CID 17015142) has the molecular formula C15H12Cl2N2S and a molecular weight of 323.25 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-yl)-2-(2,5-dichlorophenyl)ethanethiol.

Molecular Properties

Compound Name1-(1H-benzimidazol-2-yl)-2-(2,5-dichlorophenyl)ethanethiol
PubChem CID17015142
Molecular FormulaC15H12Cl2N2S
Molecular Weight323.25 g/mol
Exact Mass322.01
IUPAC Name1-(1H-benzimidazol-2-yl)-2-(2,5-dichlorophenyl)ethanethiol
SMILESSC(Cc1cc(Cl)ccc1Cl)c1nc2ccccc2[nH]1
InChIInChI=1S/C15H12Cl2N2S/c16-10-5-6-11(17)9(7-10)8-14(20)15-18-12-3-1-2-4-13(12)19-15/h1-7,14,20H,8H2,(H,18,19)
InChIKeyLYTSIBHTDDLDGT-UHFFFAOYSA-N
XLogP5.08
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.25
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(2,5-dichlorophenyl)methyl]urea
CID 121471368
2-[1-(4-chloro-2-methylphenoxy)ethyl]-1H-benzimidazole
CID 139695635
2-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)propan-1-amine
CID 83976079
1H-benzimidazol-2-yl-(4-chlorophenyl)methanol
CID 21125
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(2,5-dichlorophenyl)sulfanylacetamide
CID 60620348
1-(1H-benzimidazol-2-yl)-N-[(3,4-dichlorophenyl)methyl]ethanamine
CID 60664241
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-4-chloro-2-fluorobenzamide
CID 25345385
N-[1-(1H-benzimidazol-2-yl)ethyl]-4-chloro-2-fluorobenzamide
CID 17458136
N-[1-(1H-benzimidazol-2-yl)ethyl]-5-chloro-2-fluorobenzamide
CID 17459446
2-(1H-benzimidazol-2-yl)-3-(2,4-dichlorophenyl)-3-oxopropanenitrile
CID 2729248
(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-phenylmethoxyethanamine
CID 69312581
(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-phenylmethoxyethanamine
CID 68939414

Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-yl)-2-(2,5-dichlorophenyl)ethanethiol?
The IUPAC name of 1-(1H-benzimidazol-2-yl)-2-(2,5-dichlorophenyl)ethanethiol (CID 17015142) is 1-(1H-benzimidazol-2-yl)-2-(2,5-dichlorophenyl)ethanethiol.
What is the SMILES notation for 1-(1H-benzimidazol-2-yl)-2-(2,5-dichlorophenyl)ethanethiol?
The canonical SMILES for 1-(1H-benzimidazol-2-yl)-2-(2,5-dichlorophenyl)ethanethiol is SC(Cc1cc(Cl)ccc1Cl)c1nc2ccccc2[nH]1.
What is the InChIKey of 1-(1H-benzimidazol-2-yl)-2-(2,5-dichlorophenyl)ethanethiol?
The InChIKey is LYTSIBHTDDLDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2S/c16-10-5-6-11(17)9(7-10)8-14(20)15-18-12-3-1-2-4-13(12)19-15/h1-7,14,20H,8H2,(H,18,19).
What are the key properties of 1-(1H-benzimidazol-2-yl)-2-(2,5-dichlorophenyl)ethanethiol?
1-(1H-benzimidazol-2-yl)-2-(2,5-dichlorophenyl)ethanethiol has a molecular weight of 323.25 g/mol, XLogP of 5.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-2-yl)-2-(2,5-dichlorophenyl)ethanethiol is sourced from PubChem (CID 17015142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).