2-ethylsulfanyl-1H-benzimidazol-3-ium chloride

C9H11ClN2S — CID 2830192

IUPAC2-ethylsulfanyl-1H-benzimidazol-3-ium chloride
SMILESCCSc1[nH]c2ccccc2[nH+]1.[Cl-]
InChIInChI=1S/C9H10N2S.ClH/c1-2-12-9-10-7-5-3-4-6-8(7)11-9;/h3-6H,2H2,1H3,(H,10,11);1H
InChIKeySEEMHQCGYXSBSC-UHFFFAOYSA-N
MW214.72 g/mol
LogP-0.90
Rot. Bonds2

About 2-ethylsulfanyl-1H-benzimidazol-3-ium chloride

2-ethylsulfanyl-1H-benzimidazol-3-ium chloride (PubChem CID 2830192) has the molecular formula C9H11ClN2S and a molecular weight of 214.72 g/mol. Its IUPAC name is 2-ethylsulfanyl-1H-benzimidazol-3-ium chloride.

Molecular Properties

Compound Name2-ethylsulfanyl-1H-benzimidazol-3-ium chloride
PubChem CID2830192
Molecular FormulaC9H11ClN2S
Molecular Weight214.72 g/mol
Exact Mass214.03
IUPAC Name2-ethylsulfanyl-1H-benzimidazol-3-ium chloride
SMILESCCSc1[nH]c2ccccc2[nH+]1.[Cl-]
InChIInChI=1S/C9H10N2S.ClH/c1-2-12-9-10-7-5-3-4-6-8(7)11-9;/h3-6H,2H2,1H3,(H,10,11);1H
InChIKeySEEMHQCGYXSBSC-UHFFFAOYSA-N
XLogP-0.90
TPSA29.93 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.72
LogP ≤ 5-0.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-1H-benzimidazol-3-ium chloride?
The IUPAC name of 2-ethylsulfanyl-1H-benzimidazol-3-ium chloride (CID 2830192) is 2-ethylsulfanyl-1H-benzimidazol-3-ium chloride.
What is the SMILES notation for 2-ethylsulfanyl-1H-benzimidazol-3-ium chloride?
The canonical SMILES for 2-ethylsulfanyl-1H-benzimidazol-3-ium chloride is CCSc1[nH]c2ccccc2[nH+]1.[Cl-].
What is the InChIKey of 2-ethylsulfanyl-1H-benzimidazol-3-ium chloride?
The InChIKey is SEEMHQCGYXSBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2S.ClH/c1-2-12-9-10-7-5-3-4-6-8(7)11-9;/h3-6H,2H2,1H3,(H,10,11);1H.
What are the key properties of 2-ethylsulfanyl-1H-benzimidazol-3-ium chloride?
2-ethylsulfanyl-1H-benzimidazol-3-ium chloride has a molecular weight of 214.72 g/mol, XLogP of -0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-1H-benzimidazol-3-ium chloride is sourced from PubChem (CID 2830192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).