1H-benzimidazol-2-ylsulfanyl acetate

C9H8N2O2S — CID 57284841

IUPAC1H-benzimidazol-2-ylsulfanyl acetate
SMILESCC(=O)OSc1nc2ccccc2[nH]1
InChIInChI=1S/C9H8N2O2S/c1-6(12)13-14-9-10-7-4-2-3-5-8(7)11-9/h2-5H,1H3,(H,10,11)
InChIKeyYCLZPKPZLKMLNJ-UHFFFAOYSA-N
MW208.24 g/mol
LogP2.13
Rot. Bonds2

About 1H-benzimidazol-2-ylsulfanyl acetate

1H-benzimidazol-2-ylsulfanyl acetate (PubChem CID 57284841) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is 1H-benzimidazol-2-ylsulfanyl acetate.

Molecular Properties

Compound Name1H-benzimidazol-2-ylsulfanyl acetate
PubChem CID57284841
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC Name1H-benzimidazol-2-ylsulfanyl acetate
SMILESCC(=O)OSc1nc2ccccc2[nH]1
InChIInChI=1S/C9H8N2O2S/c1-6(12)13-14-9-10-7-4-2-3-5-8(7)11-9/h2-5H,1H3,(H,10,11)
InChIKeyYCLZPKPZLKMLNJ-UHFFFAOYSA-N
XLogP2.13
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1H-benzimidazol-2-ylsulfanyloxy)-3,3-dibenzyl-4-oxobutanoic acid
CID 54546561
2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 591299
1H-benzimidazol-2-yl thiohypoiodite
CID 142014861
5-(1H-benzimidazol-2-ylsulfanyl)furan-2-carboxylic acid;ethane
CID 145098806
3-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 720877
2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoic acid
CID 2484010
5-(1H-benzimidazol-2-ylsulfanyl)furan-2-carboxylic acid
CID 62206739
S-(1H-benzimidazol-2-yl) 2,3,4,5,6-pentafluorobenzenecarbothioate
CID 3388648
4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
CID 539647
4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylate
CID 7056112
(Z)-2-(1H-benzimidazol-2-ylsulfanyl)but-2-enedioic acid
CID 70436655
2-methyl-1H-benzimidazole
CID 11984

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-ylsulfanyl acetate?
The IUPAC name of 1H-benzimidazol-2-ylsulfanyl acetate (CID 57284841) is 1H-benzimidazol-2-ylsulfanyl acetate.
What is the SMILES notation for 1H-benzimidazol-2-ylsulfanyl acetate?
The canonical SMILES for 1H-benzimidazol-2-ylsulfanyl acetate is CC(=O)OSc1nc2ccccc2[nH]1.
What is the InChIKey of 1H-benzimidazol-2-ylsulfanyl acetate?
The InChIKey is YCLZPKPZLKMLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c1-6(12)13-14-9-10-7-4-2-3-5-8(7)11-9/h2-5H,1H3,(H,10,11).
What are the key properties of 1H-benzimidazol-2-ylsulfanyl acetate?
1H-benzimidazol-2-ylsulfanyl acetate has a molecular weight of 208.24 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-ylsulfanyl acetate is sourced from PubChem (CID 57284841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).