ethane;3-fluorobenzenethiol

C8H11FS — CID 145424033

IUPACethane;3-fluorobenzenethiol
SMILESCC.Fc1cccc(S)c1
InChIInChI=1S/C6H5FS.C2H6/c7-5-2-1-3-6(8)4-5;1-2/h1-4,8H;1-2H3
InChIKeyBAQWOPLGONKLIS-UHFFFAOYSA-N
MW158.24 g/mol
LogP3.14
Rot. Bonds

About ethane;3-fluorobenzenethiol

ethane;3-fluorobenzenethiol (PubChem CID 145424033) has the molecular formula C8H11FS and a molecular weight of 158.24 g/mol. Its IUPAC name is ethane;3-fluorobenzenethiol.

Molecular Properties

Compound Nameethane;3-fluorobenzenethiol
PubChem CID145424033
Molecular FormulaC8H11FS
Molecular Weight158.24 g/mol
Exact Mass158.06
IUPAC Nameethane;3-fluorobenzenethiol
SMILESCC.Fc1cccc(S)c1
InChIInChI=1S/C6H5FS.C2H6/c7-5-2-1-3-6(8)4-5;1-2/h1-4,8H;1-2H3
InChIKeyBAQWOPLGONKLIS-UHFFFAOYSA-N
XLogP3.14
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 ethane;3-fluorobenzenethiol?
The IUPAC name of ethane;3-fluorobenzenethiol (CID 145424033) is ethane;3-fluorobenzenethiol.
What is the SMILES notation for ethane;3-fluorobenzenethiol?
The canonical SMILES for ethane;3-fluorobenzenethiol is CC.Fc1cccc(S)c1.
What is the InChIKey of ethane;3-fluorobenzenethiol?
The InChIKey is BAQWOPLGONKLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5FS.C2H6/c7-5-2-1-3-6(8)4-5;1-2/h1-4,8H;1-2H3.
What are the key properties of ethane;3-fluorobenzenethiol?
ethane;3-fluorobenzenethiol has a molecular weight of 158.24 g/mol, XLogP of 3.14, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-fluorobenzenethiol is sourced from PubChem (CID 145424033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).