ethyl 6-(1H-imidazol-2-ylsulfanyl)hexanoate

C11H18N2O2S — CID 103705443

IUPACethyl 6-(1H-imidazol-2-ylsulfanyl)hexanoate
SMILESCCOC(=O)CCCCCSc1ncc[nH]1
InChIInChI=1S/C11H18N2O2S/c1-2-15-10(14)6-4-3-5-9-16-11-12-7-8-13-11/h7-8H,2-6,9H2,1H3,(H,12,13)
InChIKeyGCFLVLGTEONCHW-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.63
Rot. Bonds8

About ethyl 6-(1H-imidazol-2-ylsulfanyl)hexanoate

ethyl 6-(1H-imidazol-2-ylsulfanyl)hexanoate (PubChem CID 103705443) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is ethyl 6-(1H-imidazol-2-ylsulfanyl)hexanoate.

Molecular Properties

Compound Nameethyl 6-(1H-imidazol-2-ylsulfanyl)hexanoate
PubChem CID103705443
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Nameethyl 6-(1H-imidazol-2-ylsulfanyl)hexanoate
SMILESCCOC(=O)CCCCCSc1ncc[nH]1
InChIInChI=1S/C11H18N2O2S/c1-2-15-10(14)6-4-3-5-9-16-11-12-7-8-13-11/h7-8H,2-6,9H2,1H3,(H,12,13)
InChIKeyGCFLVLGTEONCHW-UHFFFAOYSA-N
XLogP2.63
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.63
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

ethyl 5-(1H-imidazol-2-yl)pentanoate
CID 173264973
5-(1H-imidazol-2-ylsulfanyl)pentane-1-thiol
CID 107784746
2-(3-bromopropylsulfanyl)-1H-imidazole
CID 107779117
3-(1H-imidazol-2-ylsulfanyl)propan-1-ol
CID 19031092
diethyl icosanedioate
CID 5058538
ethyl 5-[[2-(5-ethoxy-5-oxopentyl)sulfanyl-7H-purin-6-yl]sulfanyl]pentanoate
CID 3478887
ethyl 4-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanoate
CID 135891893
ethyl 6-(4-formylphenyl)sulfanylhexanoate
CID 113384677
ethyl 4-pyridin-2-ylsulfanylbutanoate
CID 66684876
ethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylsulfanyl)butanoate
CID 139992078
N-ethyl-3-(1H-imidazol-2-ylsulfanyl)propan-1-amine
CID 107781363
diethyl hexanedioate
CID 160747628

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(1H-imidazol-2-ylsulfanyl)hexanoate?
The IUPAC name of ethyl 6-(1H-imidazol-2-ylsulfanyl)hexanoate (CID 103705443) is ethyl 6-(1H-imidazol-2-ylsulfanyl)hexanoate.
What is the SMILES notation for ethyl 6-(1H-imidazol-2-ylsulfanyl)hexanoate?
The canonical SMILES for ethyl 6-(1H-imidazol-2-ylsulfanyl)hexanoate is CCOC(=O)CCCCCSc1ncc[nH]1.
What is the InChIKey of ethyl 6-(1H-imidazol-2-ylsulfanyl)hexanoate?
The InChIKey is GCFLVLGTEONCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-2-15-10(14)6-4-3-5-9-16-11-12-7-8-13-11/h7-8H,2-6,9H2,1H3,(H,12,13).
What are the key properties of ethyl 6-(1H-imidazol-2-ylsulfanyl)hexanoate?
ethyl 6-(1H-imidazol-2-ylsulfanyl)hexanoate has a molecular weight of 242.34 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(1H-imidazol-2-ylsulfanyl)hexanoate is sourced from PubChem (CID 103705443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).