1H-benzimidazol-2-ylmethyl 2-sulfanylacetate

C10H10N2O2S — CID 168757870

IUPAC1H-benzimidazol-2-ylmethyl 2-sulfanylacetate
SMILESO=C(CS)OCc1nc2ccccc2[nH]1
InChIInChI=1S/C10H10N2O2S/c13-10(6-15)14-5-9-11-7-3-1-2-4-8(7)12-9/h1-4,15H,5-6H2,(H,11,12)
InChIKeyWVPXJBUXJNWULL-UHFFFAOYSA-N
MW222.27 g/mol
LogP1.54
Rot. Bonds3

About 1H-benzimidazol-2-ylmethyl 2-sulfanylacetate

1H-benzimidazol-2-ylmethyl 2-sulfanylacetate (PubChem CID 168757870) has the molecular formula C10H10N2O2S and a molecular weight of 222.27 g/mol. Its IUPAC name is 1H-benzimidazol-2-ylmethyl 2-sulfanylacetate.

Molecular Properties

Compound Name1H-benzimidazol-2-ylmethyl 2-sulfanylacetate
PubChem CID168757870
Molecular FormulaC10H10N2O2S
Molecular Weight222.27 g/mol
Exact Mass222.05
IUPAC Name1H-benzimidazol-2-ylmethyl 2-sulfanylacetate
SMILESO=C(CS)OCc1nc2ccccc2[nH]1
InChIInChI=1S/C10H10N2O2S/c13-10(6-15)14-5-9-11-7-3-1-2-4-8(7)12-9/h1-4,15H,5-6H2,(H,11,12)
InChIKeyWVPXJBUXJNWULL-UHFFFAOYSA-N
XLogP1.54
TPSA54.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1H-benzimidazol-2-ylmethyl propanoate
CID 20738516
1H-benzimidazol-2-ylmethyl (2R)-2-hydroxy-2-phenylacetate
CID 54117678
1H-benzimidazol-2-ylmethyl N-(hydroxymethyl)carbamate;yttrium
CID 171659142
N-(1H-benzimidazol-2-ylmethyl)-2-sulfanylacetamide
CID 58957158
4-(1H-benzimidazol-2-ylmethoxy)benzamide
CID 142600756
1H-benzimidazol-2-ylmethyl N-(ethoxymethyl)carbamate
CID 171659147
1H-benzimidazol-2-ylmethyl 4-[(4-chlorobenzoyl)amino]butanoate
CID 4884043
2-(1H-benzimidazol-2-yl)acetate
CID 6955878
1H-benzimidazol-2-ylmethyl (4-nitrophenyl) carbonate
CID 130467582
ethyl 5-(1H-benzimidazol-2-yl)-2-sulfanylpentanoate
CID 19889647
ethyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)acetate
CID 47117793
1H-benzimidazol-2-ylmethanamine;hydrate
CID 23192500

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-ylmethyl 2-sulfanylacetate?
The IUPAC name of 1H-benzimidazol-2-ylmethyl 2-sulfanylacetate (CID 168757870) is 1H-benzimidazol-2-ylmethyl 2-sulfanylacetate.
What is the SMILES notation for 1H-benzimidazol-2-ylmethyl 2-sulfanylacetate?
The canonical SMILES for 1H-benzimidazol-2-ylmethyl 2-sulfanylacetate is O=C(CS)OCc1nc2ccccc2[nH]1.
What is the InChIKey of 1H-benzimidazol-2-ylmethyl 2-sulfanylacetate?
The InChIKey is WVPXJBUXJNWULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S/c13-10(6-15)14-5-9-11-7-3-1-2-4-8(7)12-9/h1-4,15H,5-6H2,(H,11,12).
What are the key properties of 1H-benzimidazol-2-ylmethyl 2-sulfanylacetate?
1H-benzimidazol-2-ylmethyl 2-sulfanylacetate has a molecular weight of 222.27 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-ylmethyl 2-sulfanylacetate is sourced from PubChem (CID 168757870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).