butyl 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]acetate

C15H20N2O2S — CID 2311538

IUPACbutyl 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]acetate
SMILESCCCCOC(=O)CSc1nc2cc(C)c(C)cc2[nH]1
InChIInChI=1S/C15H20N2O2S/c1-4-5-6-19-14(18)9-20-15-16-12-7-10(2)11(3)8-13(12)17-15/h7-8H,4-6,9H2,1-3H3,(H,16,17)
InChIKeyLQTHNGZIHVMXJT-UHFFFAOYSA-N
MW292.40 g/mol
LogP3.62
Rot. Bonds6

About butyl 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]acetate

butyl 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]acetate (PubChem CID 2311538) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is butyl 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namebutyl 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]acetate
PubChem CID2311538
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Namebutyl 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]acetate
SMILESCCCCOC(=O)CSc1nc2cc(C)c(C)cc2[nH]1
InChIInChI=1S/C15H20N2O2S/c1-4-5-6-19-14(18)9-20-15-16-12-7-10(2)11(3)8-13(12)17-15/h7-8H,4-6,9H2,1-3H3,(H,16,17)
InChIKeyLQTHNGZIHVMXJT-UHFFFAOYSA-N
XLogP3.62
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

pentyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 136684668
1-S,4-S-bis(5,6-dimethyl-1H-benzimidazol-2-yl) butanebis(thioate)
CID 88663314
1-(4-chlorophenyl)-2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 854784
pentyl 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 136684934
2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 45035283
2-(diethylamino)ethyl 2-(1H-benzimidazol-2-ylsulfanyl)acetate
CID 14947189
ethyl 2-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate
CID 71296297
propyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 136684492
butyl 2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
CID 18269676
methyl 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanylmethyl]furan-3-carboxylate
CID 69457914
butyl 2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
CID 18224839
2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfanyl]acetic acid
CID 5220208

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]acetate?
The IUPAC name of butyl 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]acetate (CID 2311538) is butyl 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]acetate.
What is the SMILES notation for butyl 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]acetate?
The canonical SMILES for butyl 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]acetate is CCCCOC(=O)CSc1nc2cc(C)c(C)cc2[nH]1.
What is the InChIKey of butyl 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]acetate?
The InChIKey is LQTHNGZIHVMXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-4-5-6-19-14(18)9-20-15-16-12-7-10(2)11(3)8-13(12)17-15/h7-8H,4-6,9H2,1-3H3,(H,16,17).
What are the key properties of butyl 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]acetate?
butyl 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]acetate has a molecular weight of 292.40 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]acetate is sourced from PubChem (CID 2311538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).