3-(2-fluoroprop-2-enyl)cyclohexa-2,4-diene-1-thione

C9H9FS — CID 19987004

IUPAC3-(2-fluoroprop-2-enyl)cyclohexa-2,4-diene-1-thione
SMILESC=C(F)CC1=CC(=S)CC=C1
InChIInChI=1S/C9H9FS/c1-7(10)5-8-3-2-4-9(11)6-8/h2-3,6H,1,4-5H2
InChIKeySDWNTGPLKPFDTB-UHFFFAOYSA-N
MW168.24 g/mol
LogP3.12
Rot. Bonds2

About 3-(2-fluoroprop-2-enyl)cyclohexa-2,4-diene-1-thione

3-(2-fluoroprop-2-enyl)cyclohexa-2,4-diene-1-thione (PubChem CID 19987004) has the molecular formula C9H9FS and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-(2-fluoroprop-2-enyl)cyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name3-(2-fluoroprop-2-enyl)cyclohexa-2,4-diene-1-thione
PubChem CID19987004
Molecular FormulaC9H9FS
Molecular Weight168.24 g/mol
Exact Mass168.04
IUPAC Name3-(2-fluoroprop-2-enyl)cyclohexa-2,4-diene-1-thione
SMILESC=C(F)CC1=CC(=S)CC=C1
InChIInChI=1S/C9H9FS/c1-7(10)5-8-3-2-4-9(11)6-8/h2-3,6H,1,4-5H2
InChIKeySDWNTGPLKPFDTB-UHFFFAOYSA-N
XLogP3.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoroprop-2-enyl)cyclohexa-2,4-diene-1-thione?
The IUPAC name of 3-(2-fluoroprop-2-enyl)cyclohexa-2,4-diene-1-thione (CID 19987004) is 3-(2-fluoroprop-2-enyl)cyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 3-(2-fluoroprop-2-enyl)cyclohexa-2,4-diene-1-thione?
The canonical SMILES for 3-(2-fluoroprop-2-enyl)cyclohexa-2,4-diene-1-thione is C=C(F)CC1=CC(=S)CC=C1.
What is the InChIKey of 3-(2-fluoroprop-2-enyl)cyclohexa-2,4-diene-1-thione?
The InChIKey is SDWNTGPLKPFDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FS/c1-7(10)5-8-3-2-4-9(11)6-8/h2-3,6H,1,4-5H2.
What are the key properties of 3-(2-fluoroprop-2-enyl)cyclohexa-2,4-diene-1-thione?
3-(2-fluoroprop-2-enyl)cyclohexa-2,4-diene-1-thione has a molecular weight of 168.24 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoroprop-2-enyl)cyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 19987004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).