2-(5,6-dichloro-1H-benzimidazol-2-yl)propanethioic S-acid

C10H8Cl2N2OS — CID 154178831

IUPAC2-(5,6-dichloro-1H-benzimidazol-2-yl)propanethioic S-acid
SMILESCC(C(=O)S)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C10H8Cl2N2OS/c1-4(10(15)16)9-13-7-2-5(11)6(12)3-8(7)14-9/h2-4H,1H3,(H,13,14)(H,15,16)
InChIKeyBJNPMCPBAUYFAV-UHFFFAOYSA-N
MW275.16 g/mol
LogP3.43
Rot. Bonds2

About 2-(5,6-dichloro-1H-benzimidazol-2-yl)propanethioic S-acid

2-(5,6-dichloro-1H-benzimidazol-2-yl)propanethioic S-acid (PubChem CID 154178831) has the molecular formula C10H8Cl2N2OS and a molecular weight of 275.16 g/mol. Its IUPAC name is 2-(5,6-dichloro-1H-benzimidazol-2-yl)propanethioic S-acid.

Molecular Properties

Compound Name2-(5,6-dichloro-1H-benzimidazol-2-yl)propanethioic S-acid
PubChem CID154178831
Molecular FormulaC10H8Cl2N2OS
Molecular Weight275.16 g/mol
Exact Mass273.97
IUPAC Name2-(5,6-dichloro-1H-benzimidazol-2-yl)propanethioic S-acid
SMILESCC(C(=O)S)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C10H8Cl2N2OS/c1-4(10(15)16)9-13-7-2-5(11)6(12)3-8(7)14-9/h2-4H,1H3,(H,13,14)(H,15,16)
InChIKeyBJNPMCPBAUYFAV-UHFFFAOYSA-N
XLogP3.43
TPSA45.75 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.16
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(5,6-dichloro-1H-benzimidazol-2-yl)propanoate
CID 82001665
2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfonyl]-N,N-di(propan-2-yl)acetamide
CID 171443089
N-[1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-(5-methyl-1H-imidazol-2-yl)propanamide
CID 166278394
(1R)-1-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethanamine
CID 94673305
1-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethanamine
CID 82184476
5,6-dichloro-N,N-dimethyl-1H-benzimidazol-2-amine
CID 91621375
3-(5,6-dichloro-1H-benzimidazol-2-yl)-N,N-di(propan-2-yl)prop-2-enamide
CID 171443100
5,6-dichloro-1H-benzimidazole-2-sulfonic acid
CID 10038589
3-(5,6-dichloro-1H-benzimidazol-2-yl)propanoic acid
CID 13042082
(5,6-dichloro-1H-benzimidazol-2-yl)methanethiol
CID 102056508
N-[4-(5,6-dichloro-1H-benzimidazol-2-yl)phenyl]acetamide
CID 46861752
1-(5,6-dichloro-1H-benzimidazol-2-yl)-2-phenylethanamine
CID 82001742

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dichloro-1H-benzimidazol-2-yl)propanethioic S-acid?
The IUPAC name of 2-(5,6-dichloro-1H-benzimidazol-2-yl)propanethioic S-acid (CID 154178831) is 2-(5,6-dichloro-1H-benzimidazol-2-yl)propanethioic S-acid.
What is the SMILES notation for 2-(5,6-dichloro-1H-benzimidazol-2-yl)propanethioic S-acid?
The canonical SMILES for 2-(5,6-dichloro-1H-benzimidazol-2-yl)propanethioic S-acid is CC(C(=O)S)c1nc2cc(Cl)c(Cl)cc2[nH]1.
What is the InChIKey of 2-(5,6-dichloro-1H-benzimidazol-2-yl)propanethioic S-acid?
The InChIKey is BJNPMCPBAUYFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2N2OS/c1-4(10(15)16)9-13-7-2-5(11)6(12)3-8(7)14-9/h2-4H,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-(5,6-dichloro-1H-benzimidazol-2-yl)propanethioic S-acid?
2-(5,6-dichloro-1H-benzimidazol-2-yl)propanethioic S-acid has a molecular weight of 275.16 g/mol, XLogP of 3.43, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dichloro-1H-benzimidazol-2-yl)propanethioic S-acid is sourced from PubChem (CID 154178831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).