4-[5-(4-methoxybutan-2-ylsulfanyl)tetrazol-1-yl]phenol

C12H16N4O2S — CID 115687845

IUPAC4-[5-(4-methoxybutan-2-ylsulfanyl)tetrazol-1-yl]phenol
SMILESCOCCC(C)Sc1nnnn1-c1ccc(O)cc1
InChIInChI=1S/C12H16N4O2S/c1-9(7-8-18-2)19-12-13-14-15-16(12)10-3-5-11(17)6-4-10/h3-6,9,17H,7-8H2,1-2H3
InChIKeyXVGKMORSSGJWMR-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.88
Rot. Bonds6

About 4-[5-(4-methoxybutan-2-ylsulfanyl)tetrazol-1-yl]phenol

4-[5-(4-methoxybutan-2-ylsulfanyl)tetrazol-1-yl]phenol (PubChem CID 115687845) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 4-[5-(4-methoxybutan-2-ylsulfanyl)tetrazol-1-yl]phenol.

Molecular Properties

Compound Name4-[5-(4-methoxybutan-2-ylsulfanyl)tetrazol-1-yl]phenol
PubChem CID115687845
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name4-[5-(4-methoxybutan-2-ylsulfanyl)tetrazol-1-yl]phenol
SMILESCOCCC(C)Sc1nnnn1-c1ccc(O)cc1
InChIInChI=1S/C12H16N4O2S/c1-9(7-8-18-2)19-12-13-14-15-16(12)10-3-5-11(17)6-4-10/h3-6,9,17H,7-8H2,1-2H3
InChIKeyXVGKMORSSGJWMR-UHFFFAOYSA-N
XLogP1.88
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-methylbutanoate
CID 79398462
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(2S)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-methylpropanamide
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(2R)-1-(4-ethoxyphenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one
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CID 51202933
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(2S)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 7474000
4-[5-[1-(4-chlorophenyl)propylsulfanyl]tetrazol-1-yl]phenol
CID 60591812
4-[5-(2-hydroxy-3-propan-2-yloxypropyl)sulfanyltetrazol-1-yl]phenol
CID 60670840
4-[5-(2,2-difluoroethylsulfanyl)tetrazol-1-yl]phenol
CID 54937608
(2S)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-methylphenyl)propanamide
CID 7474082
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CID 8953217

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methoxybutan-2-ylsulfanyl)tetrazol-1-yl]phenol?
The IUPAC name of 4-[5-(4-methoxybutan-2-ylsulfanyl)tetrazol-1-yl]phenol (CID 115687845) is 4-[5-(4-methoxybutan-2-ylsulfanyl)tetrazol-1-yl]phenol.
What is the SMILES notation for 4-[5-(4-methoxybutan-2-ylsulfanyl)tetrazol-1-yl]phenol?
The canonical SMILES for 4-[5-(4-methoxybutan-2-ylsulfanyl)tetrazol-1-yl]phenol is COCCC(C)Sc1nnnn1-c1ccc(O)cc1.
What is the InChIKey of 4-[5-(4-methoxybutan-2-ylsulfanyl)tetrazol-1-yl]phenol?
The InChIKey is XVGKMORSSGJWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-9(7-8-18-2)19-12-13-14-15-16(12)10-3-5-11(17)6-4-10/h3-6,9,17H,7-8H2,1-2H3.
What are the key properties of 4-[5-(4-methoxybutan-2-ylsulfanyl)tetrazol-1-yl]phenol?
4-[5-(4-methoxybutan-2-ylsulfanyl)tetrazol-1-yl]phenol has a molecular weight of 280.35 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methoxybutan-2-ylsulfanyl)tetrazol-1-yl]phenol is sourced from PubChem (CID 115687845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).