methyl [(E)-7-(1-phenyltetrazol-5-yl)sulfanylhept-2-enyl] carbonate

C16H20N4O3S — CID 71762755

IUPACmethyl [(E)-7-(1-phenyltetrazol-5-yl)sulfanylhept-2-enyl] carbonate
SMILESCOC(=O)OC/C=C/CCCCSc1nnnn1-c1ccccc1
InChIInChI=1S/C16H20N4O3S/c1-22-16(21)23-12-8-3-2-4-9-13-24-15-17-18-19-20(15)14-10-6-5-7-11-14/h3,5-8,10-11H,2,4,9,12-13H2,1H3/b8-3+
InChIKeyQOFCPJLMYFALDR-FPYGCLRLSA-N
MW348.43 g/mol
LogP3.26
Rot. Bonds9

About methyl [(E)-7-(1-phenyltetrazol-5-yl)sulfanylhept-2-enyl] carbonate

methyl [(E)-7-(1-phenyltetrazol-5-yl)sulfanylhept-2-enyl] carbonate (PubChem CID 71762755) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is methyl [(E)-7-(1-phenyltetrazol-5-yl)sulfanylhept-2-enyl] carbonate.

Molecular Properties

Compound Namemethyl [(E)-7-(1-phenyltetrazol-5-yl)sulfanylhept-2-enyl] carbonate
PubChem CID71762755
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Namemethyl [(E)-7-(1-phenyltetrazol-5-yl)sulfanylhept-2-enyl] carbonate
SMILESCOC(=O)OC/C=C/CCCCSc1nnnn1-c1ccccc1
InChIInChI=1S/C16H20N4O3S/c1-22-16(21)23-12-8-3-2-4-9-13-24-15-17-18-19-20(15)14-10-6-5-7-11-14/h3,5-8,10-11H,2,4,9,12-13H2,1H3/b8-3+
InChIKeyQOFCPJLMYFALDR-FPYGCLRLSA-N
XLogP3.26
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl [(E)-7-(1-phenyltetrazol-5-yl)sulfanylhept-2-enyl] carbonate 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

methyl 2-(methylamino)-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate
CID 63035385
5-heptylsulfanyl-1-phenyltetrazole
CID 141458526
ethyl 2-amino-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate
CID 63035562
N-(2-methoxyethyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 62578744
5-(1-phenyltetrazol-5-yl)sulfanylpentanenitrile
CID 60625385
4-(1-phenyltetrazol-5-yl)sulfanyl-N-propylbutan-1-amine
CID 62579162
2-ethoxy-4-(1-phenyltetrazol-5-yl)sulfanylbutanoic acid
CID 63098592
ethyl (E)-3-methyl-5-(1-phenyltetrazol-5-yl)sulfanylpent-2-enoate;methyl (E)-5-hydroxy-3-methylpent-2-enoate
CID 159006993
N,N-dimethyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 18731478
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]acetamide
CID 17325155
S-(1-phenyltetrazol-5-yl) 2-(1-phenyltetrazol-5-yl)sulfanylethanethioate
CID 3359421
tert-butyl 3-(1-phenyltetrazol-5-yl)sulfanylpropanoate
CID 115580444

Frequently Asked Questions

What is the IUPAC name of methyl [(E)-7-(1-phenyltetrazol-5-yl)sulfanylhept-2-enyl] carbonate?
The IUPAC name of methyl [(E)-7-(1-phenyltetrazol-5-yl)sulfanylhept-2-enyl] carbonate (CID 71762755) is methyl [(E)-7-(1-phenyltetrazol-5-yl)sulfanylhept-2-enyl] carbonate.
What is the SMILES notation for methyl [(E)-7-(1-phenyltetrazol-5-yl)sulfanylhept-2-enyl] carbonate?
The canonical SMILES for methyl [(E)-7-(1-phenyltetrazol-5-yl)sulfanylhept-2-enyl] carbonate is COC(=O)OC/C=C/CCCCSc1nnnn1-c1ccccc1.
What is the InChIKey of methyl [(E)-7-(1-phenyltetrazol-5-yl)sulfanylhept-2-enyl] carbonate?
The InChIKey is QOFCPJLMYFALDR-FPYGCLRLSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-22-16(21)23-12-8-3-2-4-9-13-24-15-17-18-19-20(15)14-10-6-5-7-11-14/h3,5-8,10-11H,2,4,9,12-13H2,1H3/b8-3+.
What are the key properties of methyl [(E)-7-(1-phenyltetrazol-5-yl)sulfanylhept-2-enyl] carbonate?
methyl [(E)-7-(1-phenyltetrazol-5-yl)sulfanylhept-2-enyl] carbonate has a molecular weight of 348.43 g/mol, XLogP of 3.26, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [(E)-7-(1-phenyltetrazol-5-yl)sulfanylhept-2-enyl] carbonate is sourced from PubChem (CID 71762755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).