1,5,6,7,8-pentafluoronaphthalene-2-thiol

C10H3F5S — CID 21079868

IUPAC1,5,6,7,8-pentafluoronaphthalene-2-thiol
SMILESFc1c(F)c(F)c2c(F)c(S)ccc2c1F
InChIInChI=1S/C10H3F5S/c11-6-3-1-2-4(16)7(12)5(3)8(13)10(15)9(6)14/h1-2,16H
InChIKeyUNOAMYNUUUVNNJ-UHFFFAOYSA-N
MW250.19 g/mol
LogP3.82
Rot. Bonds

About 1,5,6,7,8-pentafluoronaphthalene-2-thiol

1,5,6,7,8-pentafluoronaphthalene-2-thiol (PubChem CID 21079868) has the molecular formula C10H3F5S and a molecular weight of 250.19 g/mol. Its IUPAC name is 1,5,6,7,8-pentafluoronaphthalene-2-thiol.

Molecular Properties

Compound Name1,5,6,7,8-pentafluoronaphthalene-2-thiol
PubChem CID21079868
Molecular FormulaC10H3F5S
Molecular Weight250.19 g/mol
Exact Mass249.99
IUPAC Name1,5,6,7,8-pentafluoronaphthalene-2-thiol
SMILESFc1c(F)c(F)c2c(F)c(S)ccc2c1F
InChIInChI=1S/C10H3F5S/c11-6-3-1-2-4(16)7(12)5(3)8(13)10(15)9(6)14/h1-2,16H
InChIKeyUNOAMYNUUUVNNJ-UHFFFAOYSA-N
XLogP3.82
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.19
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5,6,7,8-pentafluoronaphthalene-2-thiol?
The IUPAC name of 1,5,6,7,8-pentafluoronaphthalene-2-thiol (CID 21079868) is 1,5,6,7,8-pentafluoronaphthalene-2-thiol.
What is the SMILES notation for 1,5,6,7,8-pentafluoronaphthalene-2-thiol?
The canonical SMILES for 1,5,6,7,8-pentafluoronaphthalene-2-thiol is Fc1c(F)c(F)c2c(F)c(S)ccc2c1F.
What is the InChIKey of 1,5,6,7,8-pentafluoronaphthalene-2-thiol?
The InChIKey is UNOAMYNUUUVNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3F5S/c11-6-3-1-2-4(16)7(12)5(3)8(13)10(15)9(6)14/h1-2,16H.
What are the key properties of 1,5,6,7,8-pentafluoronaphthalene-2-thiol?
1,5,6,7,8-pentafluoronaphthalene-2-thiol has a molecular weight of 250.19 g/mol, XLogP of 3.82, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,6,7,8-pentafluoronaphthalene-2-thiol is sourced from PubChem (CID 21079868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).