methyl 2-[5-(2-propoxyethylsulfanyl)tetrazol-1-yl]acetate

C9H16N4O3S — CID 106449589

IUPACmethyl 2-[5-(2-propoxyethylsulfanyl)tetrazol-1-yl]acetate
SMILESCCCOCCSc1nnnn1CC(=O)OC
InChIInChI=1S/C9H16N4O3S/c1-3-4-16-5-6-17-9-10-11-12-13(9)7-8(14)15-2/h3-7H2,1-2H3
InChIKeyXEMZUVGPFQBNDB-UHFFFAOYSA-N
MW260.32 g/mol
LogP0.36
Rot. Bonds8

About methyl 2-[5-(2-propoxyethylsulfanyl)tetrazol-1-yl]acetate

methyl 2-[5-(2-propoxyethylsulfanyl)tetrazol-1-yl]acetate (PubChem CID 106449589) has the molecular formula C9H16N4O3S and a molecular weight of 260.32 g/mol. Its IUPAC name is methyl 2-[5-(2-propoxyethylsulfanyl)tetrazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(2-propoxyethylsulfanyl)tetrazol-1-yl]acetate
PubChem CID106449589
Molecular FormulaC9H16N4O3S
Molecular Weight260.32 g/mol
Exact Mass260.09
IUPAC Namemethyl 2-[5-(2-propoxyethylsulfanyl)tetrazol-1-yl]acetate
SMILESCCCOCCSc1nnnn1CC(=O)OC
InChIInChI=1S/C9H16N4O3S/c1-3-4-16-5-6-17-9-10-11-12-13(9)7-8(14)15-2/h3-7H2,1-2H3
InChIKeyXEMZUVGPFQBNDB-UHFFFAOYSA-N
XLogP0.36
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[5-(2-hydroxy-2,3-dimethylbutyl)sulfanyltetrazol-1-yl]acetate
CID 114491446
methyl 2-[5-(4-phenylbutylsulfanyl)tetrazol-1-yl]acetate
CID 114332953
methyl 2-[5-[(5-bromo-3-pyridinyl)methylsulfanyl]tetrazol-1-yl]acetate
CID 104796026
methyl 2-[5-[(5-bromo-2-pyridinyl)methylsulfanyl]tetrazol-1-yl]acetate
CID 113454057
2-[5-[2-hydroxy-3-(2-methoxyethoxy)propyl]sulfanyltetrazol-1-yl]acetic acid
CID 106988381
methyl 2-[5-(4,6-dimethoxypyrimidin-2-yl)sulfanyltetrazol-1-yl]acetate
CID 115354877
methyl 2-[5-[(4-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]acetate
CID 107878500
methyl 2-[5-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]acetate
CID 79399591
methyl 2-[5-[(3-bromo-4-pyridinyl)sulfanyl]tetrazol-1-yl]acetate
CID 104776625
methyl 2-[5-[4-[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]phenyl]tetrazol-1-yl]acetate
CID 15007346
methyl 4-(1-methyltetrazol-5-yl)sulfanylbutanoate
CID 13091621
1-(2,2-dimethoxyethyl)-5-[2-(3-methoxypropoxy)ethylsulfanyl]tetrazole
CID 103184249

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(2-propoxyethylsulfanyl)tetrazol-1-yl]acetate?
The IUPAC name of methyl 2-[5-(2-propoxyethylsulfanyl)tetrazol-1-yl]acetate (CID 106449589) is methyl 2-[5-(2-propoxyethylsulfanyl)tetrazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-(2-propoxyethylsulfanyl)tetrazol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-(2-propoxyethylsulfanyl)tetrazol-1-yl]acetate is CCCOCCSc1nnnn1CC(=O)OC.
What is the InChIKey of methyl 2-[5-(2-propoxyethylsulfanyl)tetrazol-1-yl]acetate?
The InChIKey is XEMZUVGPFQBNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O3S/c1-3-4-16-5-6-17-9-10-11-12-13(9)7-8(14)15-2/h3-7H2,1-2H3.
What are the key properties of methyl 2-[5-(2-propoxyethylsulfanyl)tetrazol-1-yl]acetate?
methyl 2-[5-(2-propoxyethylsulfanyl)tetrazol-1-yl]acetate has a molecular weight of 260.32 g/mol, XLogP of 0.36, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(2-propoxyethylsulfanyl)tetrazol-1-yl]acetate is sourced from PubChem (CID 106449589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).