3,4,5-trifluorocyclohexa-1,3-diene-1-thiol

C6H5F3S — CID 163763310

IUPAC3,4,5-trifluorocyclohexa-1,3-diene-1-thiol
SMILESFC1=C(F)C(F)CC(S)=C1
InChIInChI=1S/C6H5F3S/c7-4-1-3(10)2-5(8)6(4)9/h1,5,10H,2H2
InChIKeyMABWNFVASHGBMN-UHFFFAOYSA-N
MW166.17 g/mol
LogP2.69
Rot. Bonds

About 3,4,5-trifluorocyclohexa-1,3-diene-1-thiol

3,4,5-trifluorocyclohexa-1,3-diene-1-thiol (PubChem CID 163763310) has the molecular formula C6H5F3S and a molecular weight of 166.17 g/mol. Its IUPAC name is 3,4,5-trifluorocyclohexa-1,3-diene-1-thiol.

Molecular Properties

Compound Name3,4,5-trifluorocyclohexa-1,3-diene-1-thiol
PubChem CID163763310
Molecular FormulaC6H5F3S
Molecular Weight166.17 g/mol
Exact Mass166.01
IUPAC Name3,4,5-trifluorocyclohexa-1,3-diene-1-thiol
SMILESFC1=C(F)C(F)CC(S)=C1
InChIInChI=1S/C6H5F3S/c7-4-1-3(10)2-5(8)6(4)9/h1,5,10H,2H2
InChIKeyMABWNFVASHGBMN-UHFFFAOYSA-N
XLogP2.69
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.17
LogP ≤ 52.69
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

1,2,4-Trifluorocyclohexa-1,3-diene
CID 18327126
1,3,5-Trifluorocyclohexa-1,3-diene
CID 18477361
1,3-Difluorocyclohexa-1,3-diene
CID 18539880
1,4-Difluorocyclohexa-1,3-diene
CID 21880636
6-Fluorocyclohexa-2,4-diene-1-thione
CID 85880039
5-Fluorocyclohexa-2,4-diene-1-thione
CID 85880047
4-Fluorocyclohexa-2,4-diene-1-thione
CID 85880059
4-Fluorocyclohexa-1,3-diene-1-thiol
CID 89292763
6-Fluorocyclohexa-1,5-diene-1-thiol
CID 118057075
(2Z,4E)-3,5-difluorohepta-2,4-diene-2-thiol
CID 142087634
2-Fluorocyclohexa-1,5-diene-1-thiol
CID 143686686
(3,6-Difluorocyclohexa-1,5-dien-1-yl) thiohypochlorite
CID 144086895

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trifluorocyclohexa-1,3-diene-1-thiol?
The IUPAC name of 3,4,5-trifluorocyclohexa-1,3-diene-1-thiol (CID 163763310) is 3,4,5-trifluorocyclohexa-1,3-diene-1-thiol.
What is the SMILES notation for 3,4,5-trifluorocyclohexa-1,3-diene-1-thiol?
The canonical SMILES for 3,4,5-trifluorocyclohexa-1,3-diene-1-thiol is FC1=C(F)C(F)CC(S)=C1.
What is the InChIKey of 3,4,5-trifluorocyclohexa-1,3-diene-1-thiol?
The InChIKey is MABWNFVASHGBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3S/c7-4-1-3(10)2-5(8)6(4)9/h1,5,10H,2H2.
What are the key properties of 3,4,5-trifluorocyclohexa-1,3-diene-1-thiol?
3,4,5-trifluorocyclohexa-1,3-diene-1-thiol has a molecular weight of 166.17 g/mol, XLogP of 2.69, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trifluorocyclohexa-1,3-diene-1-thiol is sourced from PubChem (CID 163763310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).