(5,6-dichloro-1H-benzimidazol-2-yl)methanethiol

C8H6Cl2N2S — CID 102056508

IUPAC(5,6-dichloro-1H-benzimidazol-2-yl)methanethiol
SMILESSCc1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C8H6Cl2N2S/c9-4-1-6-7(2-5(4)10)12-8(3-13)11-6/h1-2,13H,3H2,(H,11,12)
InChIKeySCRCPSNUWXMJNE-UHFFFAOYSA-N
MW233.12 g/mol
LogP3.30
Rot. Bonds1

About (5,6-dichloro-1H-benzimidazol-2-yl)methanethiol

(5,6-dichloro-1H-benzimidazol-2-yl)methanethiol (PubChem CID 102056508) has the molecular formula C8H6Cl2N2S and a molecular weight of 233.12 g/mol. Its IUPAC name is (5,6-dichloro-1H-benzimidazol-2-yl)methanethiol.

Molecular Properties

Compound Name(5,6-dichloro-1H-benzimidazol-2-yl)methanethiol
PubChem CID102056508
Molecular FormulaC8H6Cl2N2S
Molecular Weight233.12 g/mol
Exact Mass231.96
IUPAC Name(5,6-dichloro-1H-benzimidazol-2-yl)methanethiol
SMILESSCc1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C8H6Cl2N2S/c9-4-1-6-7(2-5(4)10)12-8(3-13)11-6/h1-2,13H,3H2,(H,11,12)
InChIKeySCRCPSNUWXMJNE-UHFFFAOYSA-N
XLogP3.30
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.12
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5,6-dichloro-1H-benzimidazol-2-yl)methanethiol?
The IUPAC name of (5,6-dichloro-1H-benzimidazol-2-yl)methanethiol (CID 102056508) is (5,6-dichloro-1H-benzimidazol-2-yl)methanethiol.
What is the SMILES notation for (5,6-dichloro-1H-benzimidazol-2-yl)methanethiol?
The canonical SMILES for (5,6-dichloro-1H-benzimidazol-2-yl)methanethiol is SCc1nc2cc(Cl)c(Cl)cc2[nH]1.
What is the InChIKey of (5,6-dichloro-1H-benzimidazol-2-yl)methanethiol?
The InChIKey is SCRCPSNUWXMJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2N2S/c9-4-1-6-7(2-5(4)10)12-8(3-13)11-6/h1-2,13H,3H2,(H,11,12).
What are the key properties of (5,6-dichloro-1H-benzimidazol-2-yl)methanethiol?
(5,6-dichloro-1H-benzimidazol-2-yl)methanethiol has a molecular weight of 233.12 g/mol, XLogP of 3.30, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dichloro-1H-benzimidazol-2-yl)methanethiol is sourced from PubChem (CID 102056508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).