2-(2,5-dichlorophenyl)sulfanylethyl 4-(tetrazol-1-yl)benzoate

C16H12Cl2N4O2S — CID 7715845

IUPAC2-(2,5-dichlorophenyl)sulfanylethyl 4-(tetrazol-1-yl)benzoate
SMILESO=C(OCCSc1cc(Cl)ccc1Cl)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C16H12Cl2N4O2S/c17-12-3-6-14(18)15(9-12)25-8-7-24-16(23)11-1-4-13(5-2-11)22-10-19-20-21-22/h1-6,9-10H,7-8H2
InChIKeyQWZUZNLUCLKUQK-UHFFFAOYSA-N
MW395.27 g/mol
LogP3.92
Rot. Bonds6

About 2-(2,5-dichlorophenyl)sulfanylethyl 4-(tetrazol-1-yl)benzoate

2-(2,5-dichlorophenyl)sulfanylethyl 4-(tetrazol-1-yl)benzoate (PubChem CID 7715845) has the molecular formula C16H12Cl2N4O2S and a molecular weight of 395.27 g/mol. Its IUPAC name is 2-(2,5-dichlorophenyl)sulfanylethyl 4-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name2-(2,5-dichlorophenyl)sulfanylethyl 4-(tetrazol-1-yl)benzoate
PubChem CID7715845
Molecular FormulaC16H12Cl2N4O2S
Molecular Weight395.27 g/mol
Exact Mass394.01
IUPAC Name2-(2,5-dichlorophenyl)sulfanylethyl 4-(tetrazol-1-yl)benzoate
SMILESO=C(OCCSc1cc(Cl)ccc1Cl)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C16H12Cl2N4O2S/c17-12-3-6-14(18)15(9-12)25-8-7-24-16(23)11-1-4-13(5-2-11)22-10-19-20-21-22/h1-6,9-10H,7-8H2
InChIKeyQWZUZNLUCLKUQK-UHFFFAOYSA-N
XLogP3.92
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.27
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dichlorophenyl)sulfanylethyl 4-hydroxybenzoate
CID 7695990
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2571261
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 2669049
(4-propan-2-ylphenyl)methyl 4-(tetrazol-1-yl)benzoate
CID 7500799
ethyl 1-[2-(2,5-dichlorophenyl)sulfanylethyl]tetrazole-5-carboxylate
CID 79309575
2-chloro-N-(2-methylpropyl)-5-(tetrazol-1-yl)benzamide
CID 42582450
[2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 9455525
N-[(2,4-dichlorophenyl)methyl]-2-[4-(tetrazol-1-yl)phenoxy]acetamide
CID 2709053
[2-(4-ethylphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2535527
1-[4-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]tetrazole
CID 46814565
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2535658
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 7500735

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichlorophenyl)sulfanylethyl 4-(tetrazol-1-yl)benzoate?
The IUPAC name of 2-(2,5-dichlorophenyl)sulfanylethyl 4-(tetrazol-1-yl)benzoate (CID 7715845) is 2-(2,5-dichlorophenyl)sulfanylethyl 4-(tetrazol-1-yl)benzoate.
What is the SMILES notation for 2-(2,5-dichlorophenyl)sulfanylethyl 4-(tetrazol-1-yl)benzoate?
The canonical SMILES for 2-(2,5-dichlorophenyl)sulfanylethyl 4-(tetrazol-1-yl)benzoate is O=C(OCCSc1cc(Cl)ccc1Cl)c1ccc(-n2cnnn2)cc1.
What is the InChIKey of 2-(2,5-dichlorophenyl)sulfanylethyl 4-(tetrazol-1-yl)benzoate?
The InChIKey is QWZUZNLUCLKUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N4O2S/c17-12-3-6-14(18)15(9-12)25-8-7-24-16(23)11-1-4-13(5-2-11)22-10-19-20-21-22/h1-6,9-10H,7-8H2.
What are the key properties of 2-(2,5-dichlorophenyl)sulfanylethyl 4-(tetrazol-1-yl)benzoate?
2-(2,5-dichlorophenyl)sulfanylethyl 4-(tetrazol-1-yl)benzoate has a molecular weight of 395.27 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichlorophenyl)sulfanylethyl 4-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 7715845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).