methyl 2-[2-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]acetate

C13H16N4O3S — CID 115465794

IUPACmethyl 2-[2-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CSc1nnnn1CCO
InChIInChI=1S/C13H16N4O3S/c1-20-12(19)8-10-4-2-3-5-11(10)9-21-13-14-15-16-17(13)6-7-18/h2-5,18H,6-9H2,1H3
InChIKeyCCEMOVCZIVACOT-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.67
Rot. Bonds7

About methyl 2-[2-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]acetate

methyl 2-[2-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]acetate (PubChem CID 115465794) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is methyl 2-[2-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]acetate
PubChem CID115465794
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Namemethyl 2-[2-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CSc1nnnn1CCO
InChIInChI=1S/C13H16N4O3S/c1-20-12(19)8-10-4-2-3-5-11(10)9-21-13-14-15-16-17(13)6-7-18/h2-5,18H,6-9H2,1H3
InChIKeyCCEMOVCZIVACOT-UHFFFAOYSA-N
XLogP0.67
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[5-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]ethanol
CID 104795012
2-[2-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]acetic acid
CID 115460822
methyl 2-[2-(2-hydroxyethylsulfanylmethyl)phenyl]acetate
CID 115460884
methyl 2-[2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]phenyl]acetate
CID 115460948
methyl 2-[2-[(2-fluorophenyl)sulfanylmethyl]phenyl]acetate
CID 115460832
methyl 2-[2-[(2-chlorophenyl)sulfanylmethyl]phenyl]acetate
CID 115460841
methyl 2-[2-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]acetate
CID 113314363
methyl 2-[5-(4-phenylbutylsulfanyl)tetrazol-1-yl]acetate
CID 114332953
N-ethyl-2-[5-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]ethanamine
CID 104795003
methyl 2-[5-[(5-bromo-2-pyridinyl)methylsulfanyl]tetrazol-1-yl]acetate
CID 113454057
methyl 2-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]acetate
CID 115461043
methyl 2-[2-[(3-amino-4-pyridinyl)sulfanylmethyl]phenyl]acetate
CID 115460918

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]acetate?
The IUPAC name of methyl 2-[2-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]acetate (CID 115465794) is methyl 2-[2-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]acetate is COC(=O)Cc1ccccc1CSc1nnnn1CCO.
What is the InChIKey of methyl 2-[2-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]acetate?
The InChIKey is CCEMOVCZIVACOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-20-12(19)8-10-4-2-3-5-11(10)9-21-13-14-15-16-17(13)6-7-18/h2-5,18H,6-9H2,1H3.
What are the key properties of methyl 2-[2-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]acetate?
methyl 2-[2-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]acetate has a molecular weight of 308.36 g/mol, XLogP of 0.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]acetate is sourced from PubChem (CID 115465794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).