2-(1-methyltetrazol-5-yl)ethanethioic S-acid

C4H6N4OS — CID 20511253

IUPAC2-(1-methyltetrazol-5-yl)ethanethioic S-acid
SMILESCn1nnnc1CC(=O)S
InChIInChI=1S/C4H6N4OS/c1-8-3(2-4(9)10)5-6-7-8/h2H2,1H3,(H,9,10)
InChIKeyCICCKONLHJXVNR-UHFFFAOYSA-N
MW158.19 g/mol
LogP-0.79
Rot. Bonds2

About 2-(1-methyltetrazol-5-yl)ethanethioic S-acid

2-(1-methyltetrazol-5-yl)ethanethioic S-acid (PubChem CID 20511253) has the molecular formula C4H6N4OS and a molecular weight of 158.19 g/mol. Its IUPAC name is 2-(1-methyltetrazol-5-yl)ethanethioic S-acid.

Molecular Properties

Compound Name2-(1-methyltetrazol-5-yl)ethanethioic S-acid
PubChem CID20511253
Molecular FormulaC4H6N4OS
Molecular Weight158.19 g/mol
Exact Mass158.03
IUPAC Name2-(1-methyltetrazol-5-yl)ethanethioic S-acid
SMILESCn1nnnc1CC(=O)S
InChIInChI=1S/C4H6N4OS/c1-8-3(2-4(9)10)5-6-7-8/h2H2,1H3,(H,9,10)
InChIKeyCICCKONLHJXVNR-UHFFFAOYSA-N
XLogP-0.79
TPSA60.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.19
LogP ≤ 5-0.79
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'}

Analyze 2-(1-methyltetrazol-5-yl)ethanethioic S-acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(azepan-1-yl)-2-(1-methyltetrazol-5-yl)ethanone
CID 110498346
N-butyl-2-(1-methyltetrazol-5-yl)acetamide
CID 110496861
2-(1-methyltetrazol-5-yl)-N-(2,4,4-trimethylpentan-2-yl)acetamide
CID 110496908
1-(2,6-dimethylmorpholin-4-yl)-2-(1-methyltetrazol-5-yl)ethanone
CID 110498375
N-(4-hydroxyphenyl)-2-(1-methyltetrazol-5-yl)acetamide
CID 110500369
N,N-dibenzyl-2-(1-methyltetrazol-5-yl)acetamide
CID 110498373
N-(6-chloropyridazin-3-yl)-2-(1-methyltetrazol-5-yl)acetamide
CID 110500574
1-(3-methylpiperidin-1-yl)-2-(1-methyltetrazol-5-yl)ethanone
CID 110498361
N-(3-acetamidophenyl)-2-(1-methyltetrazol-5-yl)acetamide
CID 110500481
N-(2,5-dimethylphenyl)-2-(1-methyltetrazol-5-yl)acetamide
CID 110500390
3-[(1-methyltetrazol-5-yl)methylsulfanyl]propanoic acid
CID 13208284
N,2,2-trimethyl-N-[(1-methyltetrazol-5-yl)methyl]propanamide
CID 110871072

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyltetrazol-5-yl)ethanethioic S-acid?
The IUPAC name of 2-(1-methyltetrazol-5-yl)ethanethioic S-acid (CID 20511253) is 2-(1-methyltetrazol-5-yl)ethanethioic S-acid.
What is the SMILES notation for 2-(1-methyltetrazol-5-yl)ethanethioic S-acid?
The canonical SMILES for 2-(1-methyltetrazol-5-yl)ethanethioic S-acid is Cn1nnnc1CC(=O)S.
What is the InChIKey of 2-(1-methyltetrazol-5-yl)ethanethioic S-acid?
The InChIKey is CICCKONLHJXVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N4OS/c1-8-3(2-4(9)10)5-6-7-8/h2H2,1H3,(H,9,10).
What are the key properties of 2-(1-methyltetrazol-5-yl)ethanethioic S-acid?
2-(1-methyltetrazol-5-yl)ethanethioic S-acid has a molecular weight of 158.19 g/mol, XLogP of -0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyltetrazol-5-yl)ethanethioic S-acid is sourced from PubChem (CID 20511253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).