2-[(2-methyltetrazol-5-yl)methylsulfanyl]acetic acid

C5H8N4O2S — CID 107040999

IUPAC2-[(2-methyltetrazol-5-yl)methylsulfanyl]acetic acid
SMILESCn1nnc(CSCC(=O)O)n1
InChIInChI=1S/C5H8N4O2S/c1-9-7-4(6-8-9)2-12-3-5(10)11/h2-3H2,1H3,(H,10,11)
InChIKeyZEFOIUPKETUHKJ-UHFFFAOYSA-N
MW188.21 g/mol
LogP-0.47
Rot. Bonds4

About 2-[(2-methyltetrazol-5-yl)methylsulfanyl]acetic acid

2-[(2-methyltetrazol-5-yl)methylsulfanyl]acetic acid (PubChem CID 107040999) has the molecular formula C5H8N4O2S and a molecular weight of 188.21 g/mol. Its IUPAC name is 2-[(2-methyltetrazol-5-yl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(2-methyltetrazol-5-yl)methylsulfanyl]acetic acid
PubChem CID107040999
Molecular FormulaC5H8N4O2S
Molecular Weight188.21 g/mol
Exact Mass188.04
IUPAC Name2-[(2-methyltetrazol-5-yl)methylsulfanyl]acetic acid
SMILESCn1nnc(CSCC(=O)O)n1
InChIInChI=1S/C5H8N4O2S/c1-9-7-4(6-8-9)2-12-3-5(10)11/h2-3H2,1H3,(H,10,11)
InChIKeyZEFOIUPKETUHKJ-UHFFFAOYSA-N
XLogP-0.47
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.21
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyltetrazol-5-yl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(2-methyltetrazol-5-yl)methylsulfanyl]acetic acid (CID 107040999) is 2-[(2-methyltetrazol-5-yl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(2-methyltetrazol-5-yl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(2-methyltetrazol-5-yl)methylsulfanyl]acetic acid is Cn1nnc(CSCC(=O)O)n1.
What is the InChIKey of 2-[(2-methyltetrazol-5-yl)methylsulfanyl]acetic acid?
The InChIKey is ZEFOIUPKETUHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4O2S/c1-9-7-4(6-8-9)2-12-3-5(10)11/h2-3H2,1H3,(H,10,11).
What are the key properties of 2-[(2-methyltetrazol-5-yl)methylsulfanyl]acetic acid?
2-[(2-methyltetrazol-5-yl)methylsulfanyl]acetic acid has a molecular weight of 188.21 g/mol, XLogP of -0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyltetrazol-5-yl)methylsulfanyl]acetic acid is sourced from PubChem (CID 107040999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).