3-(2-chloro-6-fluorophenyl)prop-2-ene-1-thiol

C9H8ClFS — CID 169454698

IUPAC3-(2-chloro-6-fluorophenyl)prop-2-ene-1-thiol
SMILESFc1cccc(Cl)c1C=CCS
InChIInChI=1S/C9H8ClFS/c10-8-4-1-5-9(11)7(8)3-2-6-12/h1-5,12H,6H2
InChIKeyLFUJEUHKYCYMBR-UHFFFAOYSA-N
MW202.68 g/mol
LogP3.42
Rot. Bonds2

About 3-(2-chloro-6-fluorophenyl)prop-2-ene-1-thiol

3-(2-chloro-6-fluorophenyl)prop-2-ene-1-thiol (PubChem CID 169454698) has the molecular formula C9H8ClFS and a molecular weight of 202.68 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)prop-2-ene-1-thiol
PubChem CID169454698
Molecular FormulaC9H8ClFS
Molecular Weight202.68 g/mol
Exact Mass202.00
IUPAC Name3-(2-chloro-6-fluorophenyl)prop-2-ene-1-thiol
SMILESFc1cccc(Cl)c1C=CCS
InChIInChI=1S/C9H8ClFS/c10-8-4-1-5-9(11)7(8)3-2-6-12/h1-5,12H,6H2
InChIKeyLFUJEUHKYCYMBR-UHFFFAOYSA-N
XLogP3.42
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.68
LogP ≤ 53.42
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

5-(2-chloro-6-fluorophenyl)pent-4-en-1-amine
CID 69342224
1-chloro-3-fluoro-2-[(E)-2-phenylethenyl]benzene
CID 162694789
1,5-bis(2-chloro-6-fluorophenyl)penta-1,4-dien-3-one
CID 2780185
3-(2-fluorophenyl)prop-2-ene-1-thiol
CID 169454551
1-(2-chloro-6-fluorophenyl)-N-methylmethanimine
CID 18736702
2-chloro-6-(3-sulfanylprop-1-enyl)phenol
CID 169456432
3-(3-bromo-2,6-difluorophenyl)prop-2-ene-1-thiol
CID 169456341
3-(2,6-dimethylphenyl)prop-2-ene-1-thiol
CID 169454689
3-(2,6-dichlorophenyl)prop-2-en-1-amine
CID 76539417
ethyl 3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 67314943
1-chloro-2-[(E)-2-(3,4-dimethylphenyl)ethenyl]-3-fluorobenzene
CID 144958510
2-[(Z)-but-1-enyl]-1,3-difluorobenzene;ethane
CID 145147659

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)prop-2-ene-1-thiol?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)prop-2-ene-1-thiol (CID 169454698) is 3-(2-chloro-6-fluorophenyl)prop-2-ene-1-thiol.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)prop-2-ene-1-thiol?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)prop-2-ene-1-thiol is Fc1cccc(Cl)c1C=CCS.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)prop-2-ene-1-thiol?
The InChIKey is LFUJEUHKYCYMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFS/c10-8-4-1-5-9(11)7(8)3-2-6-12/h1-5,12H,6H2.
What are the key properties of 3-(2-chloro-6-fluorophenyl)prop-2-ene-1-thiol?
3-(2-chloro-6-fluorophenyl)prop-2-ene-1-thiol has a molecular weight of 202.68 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)prop-2-ene-1-thiol is sourced from PubChem (CID 169454698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).