1-[1-(4-chloro-2-fluorophenyl)tetrazol-5-yl]ethanethiol

C9H8ClFN4S — CID 88623808

IUPAC1-[1-(4-chloro-2-fluorophenyl)tetrazol-5-yl]ethanethiol
SMILESCC(S)c1nnnn1-c1ccc(Cl)cc1F
InChIInChI=1S/C9H8ClFN4S/c1-5(16)9-12-13-14-15(9)8-3-2-6(10)4-7(8)11/h2-5,16H,1H3
InChIKeyNTZPOSWXPDFRGN-UHFFFAOYSA-N
MW258.71 g/mol
LogP2.45
Rot. Bonds2

About 1-[1-(4-chloro-2-fluorophenyl)tetrazol-5-yl]ethanethiol

1-[1-(4-chloro-2-fluorophenyl)tetrazol-5-yl]ethanethiol (PubChem CID 88623808) has the molecular formula C9H8ClFN4S and a molecular weight of 258.71 g/mol. Its IUPAC name is 1-[1-(4-chloro-2-fluorophenyl)tetrazol-5-yl]ethanethiol.

Molecular Properties

Compound Name1-[1-(4-chloro-2-fluorophenyl)tetrazol-5-yl]ethanethiol
PubChem CID88623808
Molecular FormulaC9H8ClFN4S
Molecular Weight258.71 g/mol
Exact Mass258.01
IUPAC Name1-[1-(4-chloro-2-fluorophenyl)tetrazol-5-yl]ethanethiol
SMILESCC(S)c1nnnn1-c1ccc(Cl)cc1F
InChIInChI=1S/C9H8ClFN4S/c1-5(16)9-12-13-14-15(9)8-3-2-6(10)4-7(8)11/h2-5,16H,1H3
InChIKeyNTZPOSWXPDFRGN-UHFFFAOYSA-N
XLogP2.45
TPSA43.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chloro-2-fluorophenyl)tetrazol-5-yl]ethanethiol?
The IUPAC name of 1-[1-(4-chloro-2-fluorophenyl)tetrazol-5-yl]ethanethiol (CID 88623808) is 1-[1-(4-chloro-2-fluorophenyl)tetrazol-5-yl]ethanethiol.
What is the SMILES notation for 1-[1-(4-chloro-2-fluorophenyl)tetrazol-5-yl]ethanethiol?
The canonical SMILES for 1-[1-(4-chloro-2-fluorophenyl)tetrazol-5-yl]ethanethiol is CC(S)c1nnnn1-c1ccc(Cl)cc1F.
What is the InChIKey of 1-[1-(4-chloro-2-fluorophenyl)tetrazol-5-yl]ethanethiol?
The InChIKey is NTZPOSWXPDFRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFN4S/c1-5(16)9-12-13-14-15(9)8-3-2-6(10)4-7(8)11/h2-5,16H,1H3.
What are the key properties of 1-[1-(4-chloro-2-fluorophenyl)tetrazol-5-yl]ethanethiol?
1-[1-(4-chloro-2-fluorophenyl)tetrazol-5-yl]ethanethiol has a molecular weight of 258.71 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chloro-2-fluorophenyl)tetrazol-5-yl]ethanethiol is sourced from PubChem (CID 88623808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).