2-fluorobenzenethiol;hydrate

C6H7FOS — CID 174992919

IUPAC2-fluorobenzenethiol;hydrate
SMILESFc1ccccc1S.O
InChIInChI=1S/C6H5FS.H2O/c7-5-3-1-2-4-6(5)8;/h1-4,8H;1H2
InChIKeyPDCOAENLBYARTH-UHFFFAOYSA-N
MW146.19 g/mol
LogP1.29
Rot. Bonds

About 2-fluorobenzenethiol;hydrate

2-fluorobenzenethiol;hydrate (PubChem CID 174992919) has the molecular formula C6H7FOS and a molecular weight of 146.19 g/mol. Its IUPAC name is 2-fluorobenzenethiol;hydrate.

Molecular Properties

Compound Name2-fluorobenzenethiol;hydrate
PubChem CID174992919
Molecular FormulaC6H7FOS
Molecular Weight146.19 g/mol
Exact Mass146.02
IUPAC Name2-fluorobenzenethiol;hydrate
SMILESFc1ccccc1S.O
InChIInChI=1S/C6H5FS.H2O/c7-5-3-1-2-4-6(5)8;/h1-4,8H;1H2
InChIKeyPDCOAENLBYARTH-UHFFFAOYSA-N
XLogP1.29
TPSA31.50 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 18424663
N-bromo-2-fluoroaniline
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1-[bromo-(2-fluorophenyl)methyl]-2-fluorobenzene
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ethane;1-fluoro-2-methylsulfanylbenzene
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1-fluoro-2-(trifluoromethyl)benzene;hydrochloride
CID 174766885
3-fluoro-2-sulfanylbenzonitrile
CID 23160292
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CID 53400325

Frequently Asked Questions

What is the IUPAC name of 2-fluorobenzenethiol;hydrate?
The IUPAC name of 2-fluorobenzenethiol;hydrate (CID 174992919) is 2-fluorobenzenethiol;hydrate.
What is the SMILES notation for 2-fluorobenzenethiol;hydrate?
The canonical SMILES for 2-fluorobenzenethiol;hydrate is Fc1ccccc1S.O.
What is the InChIKey of 2-fluorobenzenethiol;hydrate?
The InChIKey is PDCOAENLBYARTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5FS.H2O/c7-5-3-1-2-4-6(5)8;/h1-4,8H;1H2.
What are the key properties of 2-fluorobenzenethiol;hydrate?
2-fluorobenzenethiol;hydrate has a molecular weight of 146.19 g/mol, XLogP of 1.29, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluorobenzenethiol;hydrate is sourced from PubChem (CID 174992919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).