ethyl 5-(3-imidazol-1-ylpropylsulfanyl)pentanoate

C13H22N2O2S — CID 154764766

IUPACethyl 5-(3-imidazol-1-ylpropylsulfanyl)pentanoate
SMILESCCOC(=O)CCCCSCCCn1ccnc1
InChIInChI=1S/C13H22N2O2S/c1-2-17-13(16)6-3-4-10-18-11-5-8-15-9-7-14-12-15/h7,9,12H,2-6,8,10-11H2,1H3
InChIKeyNCPDVCGQBBQVKX-UHFFFAOYSA-N
MW270.40 g/mol
LogP2.74
Rot. Bonds10

About ethyl 5-(3-imidazol-1-ylpropylsulfanyl)pentanoate

ethyl 5-(3-imidazol-1-ylpropylsulfanyl)pentanoate (PubChem CID 154764766) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is ethyl 5-(3-imidazol-1-ylpropylsulfanyl)pentanoate.

Molecular Properties

Compound Nameethyl 5-(3-imidazol-1-ylpropylsulfanyl)pentanoate
PubChem CID154764766
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Nameethyl 5-(3-imidazol-1-ylpropylsulfanyl)pentanoate
SMILESCCOC(=O)CCCCSCCCn1ccnc1
InChIInChI=1S/C13H22N2O2S/c1-2-17-13(16)6-3-4-10-18-11-5-8-15-9-7-14-12-15/h7,9,12H,2-6,8,10-11H2,1H3
InChIKeyNCPDVCGQBBQVKX-UHFFFAOYSA-N
XLogP2.74
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propyl 8-imidazol-1-yloctanoate
CID 54366798
(2R)-2-amino-3-(3-imidazol-1-ylpropylsulfanyl)propanoic acid
CID 61493042
2-imidazol-1-ylethyl hexadecanoate;oxalic acid
CID 86116323
2-(3-imidazol-1-ylpropylsulfanyl)-N-methylacetamide
CID 100708912
nonyl 8-(3-imidazol-1-ylpropylamino)octanoate
CID 177020233
ethyl (2S)-8-imidazol-1-yl-2-methyloctanoate
CID 70551374
ethyl 2-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]acetate
CID 90533491
ethyl 8-(2-ethoxyethylsulfanyl)octanoate
CID 15020144
methyl 2-[1-(3-imidazol-1-ylpropylsulfanylmethyl)cyclopropyl]acetate
CID 107776266
ethyl 2-[3-imidazol-1-ylpropanoyl(propan-2-yl)amino]acetate
CID 54896305
ethyl 2-(imidazol-1-ylmethoxy)acetate
CID 154632342
ethyl 3-(1-imidazol-1-ylpropan-2-ylamino)propanoate
CID 61479265

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-imidazol-1-ylpropylsulfanyl)pentanoate?
The IUPAC name of ethyl 5-(3-imidazol-1-ylpropylsulfanyl)pentanoate (CID 154764766) is ethyl 5-(3-imidazol-1-ylpropylsulfanyl)pentanoate.
What is the SMILES notation for ethyl 5-(3-imidazol-1-ylpropylsulfanyl)pentanoate?
The canonical SMILES for ethyl 5-(3-imidazol-1-ylpropylsulfanyl)pentanoate is CCOC(=O)CCCCSCCCn1ccnc1.
What is the InChIKey of ethyl 5-(3-imidazol-1-ylpropylsulfanyl)pentanoate?
The InChIKey is NCPDVCGQBBQVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-2-17-13(16)6-3-4-10-18-11-5-8-15-9-7-14-12-15/h7,9,12H,2-6,8,10-11H2,1H3.
What are the key properties of ethyl 5-(3-imidazol-1-ylpropylsulfanyl)pentanoate?
ethyl 5-(3-imidazol-1-ylpropylsulfanyl)pentanoate has a molecular weight of 270.40 g/mol, XLogP of 2.74, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-imidazol-1-ylpropylsulfanyl)pentanoate is sourced from PubChem (CID 154764766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).