3-[(1-methyltetrazol-5-yl)methylsulfanyl]propanoic acid

C6H10N4O2S — CID 13208284

IUPAC3-[(1-methyltetrazol-5-yl)methylsulfanyl]propanoic acid
SMILESCn1nnnc1CSCCC(=O)O
InChIInChI=1S/C6H10N4O2S/c1-10-5(7-8-9-10)4-13-3-2-6(11)12/h2-4H2,1H3,(H,11,12)
InChIKeyNARHDJKDUIXPFM-UHFFFAOYSA-N
MW202.24 g/mol
LogP-0.08
Rot. Bonds5

About 3-[(1-methyltetrazol-5-yl)methylsulfanyl]propanoic acid

3-[(1-methyltetrazol-5-yl)methylsulfanyl]propanoic acid (PubChem CID 13208284) has the molecular formula C6H10N4O2S and a molecular weight of 202.24 g/mol. Its IUPAC name is 3-[(1-methyltetrazol-5-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(1-methyltetrazol-5-yl)methylsulfanyl]propanoic acid
PubChem CID13208284
Molecular FormulaC6H10N4O2S
Molecular Weight202.24 g/mol
Exact Mass202.05
IUPAC Name3-[(1-methyltetrazol-5-yl)methylsulfanyl]propanoic acid
SMILESCn1nnnc1CSCCC(=O)O
InChIInChI=1S/C6H10N4O2S/c1-10-5(7-8-9-10)4-13-3-2-6(11)12/h2-4H2,1H3,(H,11,12)
InChIKeyNARHDJKDUIXPFM-UHFFFAOYSA-N
XLogP-0.08
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.24
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-methyltetrazol-5-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 3-[(1-methyltetrazol-5-yl)methylsulfanyl]propanoic acid (CID 13208284) is 3-[(1-methyltetrazol-5-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[(1-methyltetrazol-5-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[(1-methyltetrazol-5-yl)methylsulfanyl]propanoic acid is Cn1nnnc1CSCCC(=O)O.
What is the InChIKey of 3-[(1-methyltetrazol-5-yl)methylsulfanyl]propanoic acid?
The InChIKey is NARHDJKDUIXPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O2S/c1-10-5(7-8-9-10)4-13-3-2-6(11)12/h2-4H2,1H3,(H,11,12).
What are the key properties of 3-[(1-methyltetrazol-5-yl)methylsulfanyl]propanoic acid?
3-[(1-methyltetrazol-5-yl)methylsulfanyl]propanoic acid has a molecular weight of 202.24 g/mol, XLogP of -0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methyltetrazol-5-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 13208284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).