2-(4-chloro-3-fluorophenyl)ethanethiol

C8H8ClFS — CID 55275777

IUPAC2-(4-chloro-3-fluorophenyl)ethanethiol
SMILESFc1cc(CCS)ccc1Cl
InChIInChI=1S/C8H8ClFS/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5,11H,3-4H2
InChIKeySDAKXQWQRNIQSX-UHFFFAOYSA-N
MW190.67 g/mol
LogP2.95
Rot. Bonds2

About 2-(4-chloro-3-fluorophenyl)ethanethiol

2-(4-chloro-3-fluorophenyl)ethanethiol (PubChem CID 55275777) has the molecular formula C8H8ClFS and a molecular weight of 190.67 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)ethanethiol.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)ethanethiol
PubChem CID55275777
Molecular FormulaC8H8ClFS
Molecular Weight190.67 g/mol
Exact Mass190.00
IUPAC Name2-(4-chloro-3-fluorophenyl)ethanethiol
SMILESFc1cc(CCS)ccc1Cl
InChIInChI=1S/C8H8ClFS/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5,11H,3-4H2
InChIKeySDAKXQWQRNIQSX-UHFFFAOYSA-N
XLogP2.95
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.67
LogP ≤ 52.95
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

4-butyl-1-chloro-2-fluorobenzene
CID 20755408
1-chloro-2-fluoro-4-(2-isocyanoethyl)benzene
CID 83482812
(4-chloro-3-fluorophenyl)methylazanium
CID 7015596
CID 59280137
CID 59280137
1-chloro-4-ethyl-2-fluorobenzene
CID 18711819
1-chloro-4-ethyl-2-fluorobenzene;ethane
CID 143692245
3-(4-chloro-3-fluorophenyl)-N-propylpropan-1-amine
CID 107886749
1-chloro-4-(4-chloroheptyl)-2-fluorobenzene
CID 107888269
1-chloro-4-(3-chloro-3-cyclopentylpropyl)-2-fluorobenzene
CID 107897043
4-(4-chloro-3-fluorophenyl)-1-phenylbutan-1-ol
CID 107888245
1-chloro-4-(2-chloro-3-methylbutyl)-2-fluorobenzene
CID 130480157
3-(4-chloro-3-fluorophenyl)-1-cyclopentylpropan-1-one
CID 107882824

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)ethanethiol?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)ethanethiol (CID 55275777) is 2-(4-chloro-3-fluorophenyl)ethanethiol.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)ethanethiol?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)ethanethiol is Fc1cc(CCS)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)ethanethiol?
The InChIKey is SDAKXQWQRNIQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClFS/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5,11H,3-4H2.
What are the key properties of 2-(4-chloro-3-fluorophenyl)ethanethiol?
2-(4-chloro-3-fluorophenyl)ethanethiol has a molecular weight of 190.67 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)ethanethiol is sourced from PubChem (CID 55275777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).