4-(2-methyltetrazol-5-yl)butanethioic S-acid

C6H10N4OS — CID 71328647

IUPAC4-(2-methyltetrazol-5-yl)butanethioic S-acid
SMILESCn1nnc(CCCC(=O)S)n1
InChIInChI=1S/C6H10N4OS/c1-10-8-5(7-9-10)3-2-4-6(11)12/h2-4H2,1H3,(H,11,12)
InChIKeyJVHHPQZEOHRETG-UHFFFAOYSA-N
MW186.24 g/mol
LogP-0.01
Rot. Bonds4

About 4-(2-methyltetrazol-5-yl)butanethioic S-acid

4-(2-methyltetrazol-5-yl)butanethioic S-acid (PubChem CID 71328647) has the molecular formula C6H10N4OS and a molecular weight of 186.24 g/mol. Its IUPAC name is 4-(2-methyltetrazol-5-yl)butanethioic S-acid.

Molecular Properties

Compound Name4-(2-methyltetrazol-5-yl)butanethioic S-acid
PubChem CID71328647
Molecular FormulaC6H10N4OS
Molecular Weight186.24 g/mol
Exact Mass186.06
IUPAC Name4-(2-methyltetrazol-5-yl)butanethioic S-acid
SMILESCn1nnc(CCCC(=O)S)n1
InChIInChI=1S/C6H10N4OS/c1-10-8-5(7-9-10)3-2-4-6(11)12/h2-4H2,1H3,(H,11,12)
InChIKeyJVHHPQZEOHRETG-UHFFFAOYSA-N
XLogP-0.01
TPSA60.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.24
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyltetrazol-5-yl)butanethioic S-acid?
The IUPAC name of 4-(2-methyltetrazol-5-yl)butanethioic S-acid (CID 71328647) is 4-(2-methyltetrazol-5-yl)butanethioic S-acid.
What is the SMILES notation for 4-(2-methyltetrazol-5-yl)butanethioic S-acid?
The canonical SMILES for 4-(2-methyltetrazol-5-yl)butanethioic S-acid is Cn1nnc(CCCC(=O)S)n1.
What is the InChIKey of 4-(2-methyltetrazol-5-yl)butanethioic S-acid?
The InChIKey is JVHHPQZEOHRETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4OS/c1-10-8-5(7-9-10)3-2-4-6(11)12/h2-4H2,1H3,(H,11,12).
What are the key properties of 4-(2-methyltetrazol-5-yl)butanethioic S-acid?
4-(2-methyltetrazol-5-yl)butanethioic S-acid has a molecular weight of 186.24 g/mol, XLogP of -0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyltetrazol-5-yl)butanethioic S-acid is sourced from PubChem (CID 71328647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).