2-methyl-4-[5-(phenylsulfanylmethyl)tetrazol-1-yl]butanoic acid

C13H16N4O2S — CID 80541595

IUPAC2-methyl-4-[5-(phenylsulfanylmethyl)tetrazol-1-yl]butanoic acid
SMILESCC(CCn1nnnc1CSc1ccccc1)C(=O)O
InChIInChI=1S/C13H16N4O2S/c1-10(13(18)19)7-8-17-12(14-15-16-17)9-20-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,18,19)
InChIKeyDPQJIEUGAZGPOK-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.08
Rot. Bonds7

About 2-methyl-4-[5-(phenylsulfanylmethyl)tetrazol-1-yl]butanoic acid

2-methyl-4-[5-(phenylsulfanylmethyl)tetrazol-1-yl]butanoic acid (PubChem CID 80541595) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-methyl-4-[5-(phenylsulfanylmethyl)tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[5-(phenylsulfanylmethyl)tetrazol-1-yl]butanoic acid
PubChem CID80541595
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name2-methyl-4-[5-(phenylsulfanylmethyl)tetrazol-1-yl]butanoic acid
SMILESCC(CCn1nnnc1CSc1ccccc1)C(=O)O
InChIInChI=1S/C13H16N4O2S/c1-10(13(18)19)7-8-17-12(14-15-16-17)9-20-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,18,19)
InChIKeyDPQJIEUGAZGPOK-UHFFFAOYSA-N
XLogP2.08
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[5-(phenylsulfanylmethyl)tetrazol-1-yl]butanoic acid?
The IUPAC name of 2-methyl-4-[5-(phenylsulfanylmethyl)tetrazol-1-yl]butanoic acid (CID 80541595) is 2-methyl-4-[5-(phenylsulfanylmethyl)tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 2-methyl-4-[5-(phenylsulfanylmethyl)tetrazol-1-yl]butanoic acid?
The canonical SMILES for 2-methyl-4-[5-(phenylsulfanylmethyl)tetrazol-1-yl]butanoic acid is CC(CCn1nnnc1CSc1ccccc1)C(=O)O.
What is the InChIKey of 2-methyl-4-[5-(phenylsulfanylmethyl)tetrazol-1-yl]butanoic acid?
The InChIKey is DPQJIEUGAZGPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-10(13(18)19)7-8-17-12(14-15-16-17)9-20-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,18,19).
What are the key properties of 2-methyl-4-[5-(phenylsulfanylmethyl)tetrazol-1-yl]butanoic acid?
2-methyl-4-[5-(phenylsulfanylmethyl)tetrazol-1-yl]butanoic acid has a molecular weight of 292.36 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[5-(phenylsulfanylmethyl)tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 80541595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).