methyl 2-[5-(2-hydroxy-2,3-dimethylbutyl)sulfanyltetrazol-1-yl]acetate

C10H18N4O3S — CID 114491446

IUPACmethyl 2-[5-(2-hydroxy-2,3-dimethylbutyl)sulfanyltetrazol-1-yl]acetate
SMILESCOC(=O)Cn1nnnc1SCC(C)(O)C(C)C
InChIInChI=1S/C10H18N4O3S/c1-7(2)10(3,16)6-18-9-11-12-13-14(9)5-8(15)17-4/h7,16H,5-6H2,1-4H3
InChIKeyMUKVYRMHAFTHLX-UHFFFAOYSA-N
MW274.35 g/mol
LogP0.35
Rot. Bonds6

About methyl 2-[5-(2-hydroxy-2,3-dimethylbutyl)sulfanyltetrazol-1-yl]acetate

methyl 2-[5-(2-hydroxy-2,3-dimethylbutyl)sulfanyltetrazol-1-yl]acetate (PubChem CID 114491446) has the molecular formula C10H18N4O3S and a molecular weight of 274.35 g/mol. Its IUPAC name is methyl 2-[5-(2-hydroxy-2,3-dimethylbutyl)sulfanyltetrazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(2-hydroxy-2,3-dimethylbutyl)sulfanyltetrazol-1-yl]acetate
PubChem CID114491446
Molecular FormulaC10H18N4O3S
Molecular Weight274.35 g/mol
Exact Mass274.11
IUPAC Namemethyl 2-[5-(2-hydroxy-2,3-dimethylbutyl)sulfanyltetrazol-1-yl]acetate
SMILESCOC(=O)Cn1nnnc1SCC(C)(O)C(C)C
InChIInChI=1S/C10H18N4O3S/c1-7(2)10(3,16)6-18-9-11-12-13-14(9)5-8(15)17-4/h7,16H,5-6H2,1-4H3
InChIKeyMUKVYRMHAFTHLX-UHFFFAOYSA-N
XLogP0.35
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[5-(2-propoxyethylsulfanyl)tetrazol-1-yl]acetate
CID 106449589
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
3-[1-(carboxymethyl)tetrazol-5-yl]sulfanyl-2,2-dimethylpropanoic acid
CID 79630235
methyl 2-[5-(4-phenylbutylsulfanyl)tetrazol-1-yl]acetate
CID 114332953
methyl 2-[5-[(3-bromo-4-pyridinyl)sulfanyl]tetrazol-1-yl]acetate
CID 104776625
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
N-(2-cyano-3-methylbutan-2-yl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylacetamide
CID 46648587
methyl 2-[5-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]acetate
CID 79399591
methyl 2-[5-[4-[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]phenyl]tetrazol-1-yl]acetate
CID 15007346
methyl 2-(5-pyrazolo[1,5-a]pyrazin-4-ylsulfanyltetrazol-1-yl)acetate
CID 104730112

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(2-hydroxy-2,3-dimethylbutyl)sulfanyltetrazol-1-yl]acetate?
The IUPAC name of methyl 2-[5-(2-hydroxy-2,3-dimethylbutyl)sulfanyltetrazol-1-yl]acetate (CID 114491446) is methyl 2-[5-(2-hydroxy-2,3-dimethylbutyl)sulfanyltetrazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-(2-hydroxy-2,3-dimethylbutyl)sulfanyltetrazol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-(2-hydroxy-2,3-dimethylbutyl)sulfanyltetrazol-1-yl]acetate is COC(=O)Cn1nnnc1SCC(C)(O)C(C)C.
What is the InChIKey of methyl 2-[5-(2-hydroxy-2,3-dimethylbutyl)sulfanyltetrazol-1-yl]acetate?
The InChIKey is MUKVYRMHAFTHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O3S/c1-7(2)10(3,16)6-18-9-11-12-13-14(9)5-8(15)17-4/h7,16H,5-6H2,1-4H3.
What are the key properties of methyl 2-[5-(2-hydroxy-2,3-dimethylbutyl)sulfanyltetrazol-1-yl]acetate?
methyl 2-[5-(2-hydroxy-2,3-dimethylbutyl)sulfanyltetrazol-1-yl]acetate has a molecular weight of 274.35 g/mol, XLogP of 0.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(2-hydroxy-2,3-dimethylbutyl)sulfanyltetrazol-1-yl]acetate is sourced from PubChem (CID 114491446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).