2,4-dichloro-3-[2-(5-methylsulfanyltetrazol-2-yl)ethoxy]benzoyl chloride

C11H9Cl3N4O2S — CID 87999782

IUPAC2,4-dichloro-3-[2-(5-methylsulfanyltetrazol-2-yl)ethoxy]benzoyl chloride
SMILESCSc1nnn(CCOc2c(Cl)ccc(C(=O)Cl)c2Cl)n1
InChIInChI=1S/C11H9Cl3N4O2S/c1-21-11-15-17-18(16-11)4-5-20-9-7(12)3-2-6(8(9)13)10(14)19/h2-3H,4-5H2,1H3
InChIKeyQUTTXEBVBHAATH-UHFFFAOYSA-N
MW367.65 g/mol
LogP3.16
Rot. Bonds6

About 2,4-dichloro-3-[2-(5-methylsulfanyltetrazol-2-yl)ethoxy]benzoyl chloride

2,4-dichloro-3-[2-(5-methylsulfanyltetrazol-2-yl)ethoxy]benzoyl chloride (PubChem CID 87999782) has the molecular formula C11H9Cl3N4O2S and a molecular weight of 367.65 g/mol. Its IUPAC name is 2,4-dichloro-3-[2-(5-methylsulfanyltetrazol-2-yl)ethoxy]benzoyl chloride.

Molecular Properties

Compound Name2,4-dichloro-3-[2-(5-methylsulfanyltetrazol-2-yl)ethoxy]benzoyl chloride
PubChem CID87999782
Molecular FormulaC11H9Cl3N4O2S
Molecular Weight367.65 g/mol
Exact Mass365.95
IUPAC Name2,4-dichloro-3-[2-(5-methylsulfanyltetrazol-2-yl)ethoxy]benzoyl chloride
SMILESCSc1nnn(CCOc2c(Cl)ccc(C(=O)Cl)c2Cl)n1
InChIInChI=1S/C11H9Cl3N4O2S/c1-21-11-15-17-18(16-11)4-5-20-9-7(12)3-2-6(8(9)13)10(14)19/h2-3H,4-5H2,1H3
InChIKeyQUTTXEBVBHAATH-UHFFFAOYSA-N
XLogP3.16
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.65
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-3-[2-(5-methylsulfanyltetrazol-2-yl)ethoxy]benzoyl chloride?
The IUPAC name of 2,4-dichloro-3-[2-(5-methylsulfanyltetrazol-2-yl)ethoxy]benzoyl chloride (CID 87999782) is 2,4-dichloro-3-[2-(5-methylsulfanyltetrazol-2-yl)ethoxy]benzoyl chloride.
What is the SMILES notation for 2,4-dichloro-3-[2-(5-methylsulfanyltetrazol-2-yl)ethoxy]benzoyl chloride?
The canonical SMILES for 2,4-dichloro-3-[2-(5-methylsulfanyltetrazol-2-yl)ethoxy]benzoyl chloride is CSc1nnn(CCOc2c(Cl)ccc(C(=O)Cl)c2Cl)n1.
What is the InChIKey of 2,4-dichloro-3-[2-(5-methylsulfanyltetrazol-2-yl)ethoxy]benzoyl chloride?
The InChIKey is QUTTXEBVBHAATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl3N4O2S/c1-21-11-15-17-18(16-11)4-5-20-9-7(12)3-2-6(8(9)13)10(14)19/h2-3H,4-5H2,1H3.
What are the key properties of 2,4-dichloro-3-[2-(5-methylsulfanyltetrazol-2-yl)ethoxy]benzoyl chloride?
2,4-dichloro-3-[2-(5-methylsulfanyltetrazol-2-yl)ethoxy]benzoyl chloride has a molecular weight of 367.65 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-3-[2-(5-methylsulfanyltetrazol-2-yl)ethoxy]benzoyl chloride is sourced from PubChem (CID 87999782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).