ethane;2,3,4,5,6-pentafluorobenzenethiol;propane

C11H15F5S — CID 142404635

IUPACethane;2,3,4,5,6-pentafluorobenzenethiol;propane
SMILESCC.CCC.Fc1c(F)c(F)c(S)c(F)c1F
InChIInChI=1S/C6HF5S.C3H8.C2H6/c7-1-2(8)4(10)6(12)5(11)3(1)9;1-3-2;1-2/h12H;3H2,1-2H3;1-2H3
InChIKeyNNXHLDNBDIFVPO-UHFFFAOYSA-N
MW274.30 g/mol
LogP5.11
Rot. Bonds

About ethane;2,3,4,5,6-pentafluorobenzenethiol;propane

ethane;2,3,4,5,6-pentafluorobenzenethiol;propane (PubChem CID 142404635) has the molecular formula C11H15F5S and a molecular weight of 274.30 g/mol. Its IUPAC name is ethane;2,3,4,5,6-pentafluorobenzenethiol;propane.

Molecular Properties

Compound Nameethane;2,3,4,5,6-pentafluorobenzenethiol;propane
PubChem CID142404635
Molecular FormulaC11H15F5S
Molecular Weight274.30 g/mol
Exact Mass274.08
IUPAC Nameethane;2,3,4,5,6-pentafluorobenzenethiol;propane
SMILESCC.CCC.Fc1c(F)c(F)c(S)c(F)c1F
InChIInChI=1S/C6HF5S.C3H8.C2H6/c7-1-2(8)4(10)6(12)5(11)3(1)9;1-3-2;1-2/h12H;3H2,1-2H3;1-2H3
InChIKeyNNXHLDNBDIFVPO-UHFFFAOYSA-N
XLogP5.11
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.30
LogP ≤ 55.11
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 ethane;2,3,4,5,6-pentafluorobenzenethiol;propane?
The IUPAC name of ethane;2,3,4,5,6-pentafluorobenzenethiol;propane (CID 142404635) is ethane;2,3,4,5,6-pentafluorobenzenethiol;propane.
What is the SMILES notation for ethane;2,3,4,5,6-pentafluorobenzenethiol;propane?
The canonical SMILES for ethane;2,3,4,5,6-pentafluorobenzenethiol;propane is CC.CCC.Fc1c(F)c(F)c(S)c(F)c1F.
What is the InChIKey of ethane;2,3,4,5,6-pentafluorobenzenethiol;propane?
The InChIKey is NNXHLDNBDIFVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HF5S.C3H8.C2H6/c7-1-2(8)4(10)6(12)5(11)3(1)9;1-3-2;1-2/h12H;3H2,1-2H3;1-2H3.
What are the key properties of ethane;2,3,4,5,6-pentafluorobenzenethiol;propane?
ethane;2,3,4,5,6-pentafluorobenzenethiol;propane has a molecular weight of 274.30 g/mol, XLogP of 5.11, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,3,4,5,6-pentafluorobenzenethiol;propane is sourced from PubChem (CID 142404635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).