methyl 3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-methylbutanoate

C13H16N4O3S — CID 79398462

IUPACmethyl 3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)Sc1nnnn1-c1ccc(O)cc1
InChIInChI=1S/C13H16N4O3S/c1-8(12(19)20-3)9(2)21-13-14-15-16-17(13)10-4-6-11(18)7-5-10/h4-9,18H,1-3H3
InChIKeyGGTFXRKSDRNWSR-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.66
Rot. Bonds5

About methyl 3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-methylbutanoate

methyl 3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-methylbutanoate (PubChem CID 79398462) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is methyl 3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-methylbutanoate
PubChem CID79398462
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Namemethyl 3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)Sc1nnnn1-c1ccc(O)cc1
InChIInChI=1S/C13H16N4O3S/c1-8(12(19)20-3)9(2)21-13-14-15-16-17(13)10-4-6-11(18)7-5-10/h4-9,18H,1-3H3
InChIKeyGGTFXRKSDRNWSR-UHFFFAOYSA-N
XLogP1.66
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-methylpropanamide
CID 41312485
4-[5-(4-methoxybutan-2-ylsulfanyl)tetrazol-1-yl]phenol
CID 115687845
(2R)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-methyl-N-phenylpropanamide
CID 7474072
(2S)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 7474000
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7474142
(2S)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 2472498
3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-methylpropanehydrazide
CID 63582154
N'-[(2S)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropanoyl]benzohydrazide
CID 8953217
ethyl (2S)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetate
CID 7474075
(2R)-1-(4-ethoxyphenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 2470775
(2S)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-methylphenyl)propanamide
CID 7474082
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-(1-phenylcyclopropyl)propan-1-one
CID 154838077

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-methylbutanoate?
The IUPAC name of methyl 3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-methylbutanoate (CID 79398462) is methyl 3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-methylbutanoate.
What is the SMILES notation for methyl 3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-methylbutanoate?
The canonical SMILES for methyl 3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-methylbutanoate is COC(=O)C(C)C(C)Sc1nnnn1-c1ccc(O)cc1.
What is the InChIKey of methyl 3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-methylbutanoate?
The InChIKey is GGTFXRKSDRNWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-8(12(19)20-3)9(2)21-13-14-15-16-17(13)10-4-6-11(18)7-5-10/h4-9,18H,1-3H3.
What are the key properties of methyl 3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-methylbutanoate?
methyl 3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-methylbutanoate has a molecular weight of 308.36 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-methylbutanoate is sourced from PubChem (CID 79398462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).