[6-(2H-tetrazol-5-yl)-1H-benzimidazol-2-yl]methanethiol;hydrochloride

C9H9ClN6S — CID 86623968

IUPAC[6-(2H-tetrazol-5-yl)-1H-benzimidazol-2-yl]methanethiol;hydrochloride
SMILESCl.SCc1nc2ccc(-c3nn[nH]n3)cc2[nH]1
InChIInChI=1S/C9H8N6S.ClH/c16-4-8-10-6-2-1-5(3-7(6)11-8)9-12-14-15-13-9;/h1-3,16H,4H2,(H,10,11)(H,12,13,14,15);1H
InChIKeyHAPXBCPGDRIHPJ-UHFFFAOYSA-N
MW268.73 g/mol
LogP1.59
Rot. Bonds2

About [6-(2H-tetrazol-5-yl)-1H-benzimidazol-2-yl]methanethiol;hydrochloride

[6-(2H-tetrazol-5-yl)-1H-benzimidazol-2-yl]methanethiol;hydrochloride (PubChem CID 86623968) has the molecular formula C9H9ClN6S and a molecular weight of 268.73 g/mol. Its IUPAC name is [6-(2H-tetrazol-5-yl)-1H-benzimidazol-2-yl]methanethiol;hydrochloride.

Molecular Properties

Compound Name[6-(2H-tetrazol-5-yl)-1H-benzimidazol-2-yl]methanethiol;hydrochloride
PubChem CID86623968
Molecular FormulaC9H9ClN6S
Molecular Weight268.73 g/mol
Exact Mass268.03
IUPAC Name[6-(2H-tetrazol-5-yl)-1H-benzimidazol-2-yl]methanethiol;hydrochloride
SMILESCl.SCc1nc2ccc(-c3nn[nH]n3)cc2[nH]1
InChIInChI=1S/C9H8N6S.ClH/c16-4-8-10-6-2-1-5(3-7(6)11-8)9-12-14-15-13-9;/h1-3,16H,4H2,(H,10,11)(H,12,13,14,15);1H
InChIKeyHAPXBCPGDRIHPJ-UHFFFAOYSA-N
XLogP1.59
TPSA83.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.73
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 [6-(2H-tetrazol-5-yl)-1H-benzimidazol-2-yl]methanethiol;hydrochloride?
The IUPAC name of [6-(2H-tetrazol-5-yl)-1H-benzimidazol-2-yl]methanethiol;hydrochloride (CID 86623968) is [6-(2H-tetrazol-5-yl)-1H-benzimidazol-2-yl]methanethiol;hydrochloride.
What is the SMILES notation for [6-(2H-tetrazol-5-yl)-1H-benzimidazol-2-yl]methanethiol;hydrochloride?
The canonical SMILES for [6-(2H-tetrazol-5-yl)-1H-benzimidazol-2-yl]methanethiol;hydrochloride is Cl.SCc1nc2ccc(-c3nn[nH]n3)cc2[nH]1.
What is the InChIKey of [6-(2H-tetrazol-5-yl)-1H-benzimidazol-2-yl]methanethiol;hydrochloride?
The InChIKey is HAPXBCPGDRIHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N6S.ClH/c16-4-8-10-6-2-1-5(3-7(6)11-8)9-12-14-15-13-9;/h1-3,16H,4H2,(H,10,11)(H,12,13,14,15);1H.
What are the key properties of [6-(2H-tetrazol-5-yl)-1H-benzimidazol-2-yl]methanethiol;hydrochloride?
[6-(2H-tetrazol-5-yl)-1H-benzimidazol-2-yl]methanethiol;hydrochloride has a molecular weight of 268.73 g/mol, XLogP of 1.59, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2H-tetrazol-5-yl)-1H-benzimidazol-2-yl]methanethiol;hydrochloride is sourced from PubChem (CID 86623968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).