S-[2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl] ethanethioate

C13H16N4O2S — CID 176706608

IUPACS-[2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl] ethanethioate
SMILESCOc1ccc(Cn2nnc(CCSC(C)=O)n2)cc1
InChIInChI=1S/C13H16N4O2S/c1-10(18)20-8-7-13-14-16-17(15-13)9-11-3-5-12(19-2)6-4-11/h3-6H,7-9H2,1-2H3
InChIKeyJZZNWCGPTKRSAB-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.55
Rot. Bonds6

About S-[2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl] ethanethioate

S-[2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl] ethanethioate (PubChem CID 176706608) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is S-[2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl] ethanethioate
PubChem CID176706608
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC NameS-[2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl] ethanethioate
SMILESCOc1ccc(Cn2nnc(CCSC(C)=O)n2)cc1
InChIInChI=1S/C13H16N4O2S/c1-10(18)20-8-7-13-14-16-17(15-13)9-11-3-5-12(19-2)6-4-11/h3-6H,7-9H2,1-2H3
InChIKeyJZZNWCGPTKRSAB-UHFFFAOYSA-N
XLogP1.55
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

S-[2-[4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl] ethanethioate
CID 176706419
(E)-2-fluoro-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]prop-2-enoic acid
CID 139773562
2-[5-[(4-methoxyphenyl)methyl]tetrazol-2-yl]acetic acid
CID 746025
5-(3,5-diiodophenyl)-2-[(4-methoxyphenyl)methyl]tetrazole
CID 139773840
2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]cyclopentene-1-carboxylic acid
CID 139773742
N-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide
CID 154467582
2-[(4-methoxyphenyl)methyl]benzotriazole
CID 3828598
1-[(4-methoxyphenyl)methyl]tetrazole-5-carboxylic acid
CID 12752372
4-(4-methoxyphenyl)-1-(2-methyltetrazol-5-yl)butan-2-one
CID 107063228
3-[(4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 82384081
1-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82295045
5-chloro-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 13436393

Frequently Asked Questions

What is the IUPAC name of S-[2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl] ethanethioate?
The IUPAC name of S-[2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl] ethanethioate (CID 176706608) is S-[2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl] ethanethioate?
The canonical SMILES for S-[2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl] ethanethioate is COc1ccc(Cn2nnc(CCSC(C)=O)n2)cc1.
What is the InChIKey of S-[2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl] ethanethioate?
The InChIKey is JZZNWCGPTKRSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-10(18)20-8-7-13-14-16-17(15-13)9-11-3-5-12(19-2)6-4-11/h3-6H,7-9H2,1-2H3.
What are the key properties of S-[2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl] ethanethioate?
S-[2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl] ethanethioate has a molecular weight of 292.36 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl] ethanethioate is sourced from PubChem (CID 176706608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).