2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetic acid

C9H6ClFN4O2S — CID 2966895

IUPAC2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nnnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H6ClFN4O2S/c10-6-3-5(1-2-7(6)11)15-9(12-13-14-15)18-4-8(16)17/h1-3H,4H2,(H,16,17)
InChIKeyMCRRWHROXYLHST-UHFFFAOYSA-N
MW288.69 g/mol
LogP1.63
Rot. Bonds4

About 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetic acid

2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetic acid (PubChem CID 2966895) has the molecular formula C9H6ClFN4O2S and a molecular weight of 288.69 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetic acid
PubChem CID2966895
Molecular FormulaC9H6ClFN4O2S
Molecular Weight288.69 g/mol
Exact Mass287.99
IUPAC Name2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nnnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H6ClFN4O2S/c10-6-3-5(1-2-7(6)11)15-9(12-13-14-15)18-4-8(16)17/h1-3H,4H2,(H,16,17)
InChIKeyMCRRWHROXYLHST-UHFFFAOYSA-N
XLogP1.63
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetic acid (CID 2966895) is 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetic acid is O=C(O)CSc1nnnn1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetic acid?
The InChIKey is MCRRWHROXYLHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClFN4O2S/c10-6-3-5(1-2-7(6)11)15-9(12-13-14-15)18-4-8(16)17/h1-3H,4H2,(H,16,17).
What are the key properties of 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetic acid?
2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetic acid has a molecular weight of 288.69 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 2966895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).