2-fluorocyclohexa-1,5-diene-1-thiol

C6H7FS — CID 143686686

IUPAC2-fluorocyclohexa-1,5-diene-1-thiol
SMILESFC1=C(S)C=CCC1
InChIInChI=1S/C6H7FS/c7-5-3-1-2-4-6(5)8/h2,4,8H,1,3H2
InChIKeyXFINRVFVPRRBRN-UHFFFAOYSA-N
MW130.19 g/mol
LogP2.45
Rot. Bonds

About 2-fluorocyclohexa-1,5-diene-1-thiol

2-fluorocyclohexa-1,5-diene-1-thiol (PubChem CID 143686686) has the molecular formula C6H7FS and a molecular weight of 130.19 g/mol. Its IUPAC name is 2-fluorocyclohexa-1,5-diene-1-thiol.

Molecular Properties

Compound Name2-fluorocyclohexa-1,5-diene-1-thiol
PubChem CID143686686
Molecular FormulaC6H7FS
Molecular Weight130.19 g/mol
Exact Mass130.03
IUPAC Name2-fluorocyclohexa-1,5-diene-1-thiol
SMILESFC1=C(S)C=CCC1
InChIInChI=1S/C6H7FS/c7-5-3-1-2-4-6(5)8/h2,4,8H,1,3H2
InChIKeyXFINRVFVPRRBRN-UHFFFAOYSA-N
XLogP2.45
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 52.45
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-Fluorocyclohexa-1,3-diene
CID 13594374
1-Fluorocyclohexa-1,3-diene
CID 21439206
Thiocyclohexadiene
CID 20553355
2,4-Cyclohexadien-1-thione
CID 17874701
2-Fluorocyclohexa-1,3-diene
CID 21469203
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
7-Fluorocyclohepta-1,3,6-triene-1-thiol
CID 142855774
(5R)-5-fluorocyclohexa-1,3-diene
CID 145396733

Frequently Asked Questions

What is the IUPAC name of 2-fluorocyclohexa-1,5-diene-1-thiol?
The IUPAC name of 2-fluorocyclohexa-1,5-diene-1-thiol (CID 143686686) is 2-fluorocyclohexa-1,5-diene-1-thiol.
What is the SMILES notation for 2-fluorocyclohexa-1,5-diene-1-thiol?
The canonical SMILES for 2-fluorocyclohexa-1,5-diene-1-thiol is FC1=C(S)C=CCC1.
What is the InChIKey of 2-fluorocyclohexa-1,5-diene-1-thiol?
The InChIKey is XFINRVFVPRRBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7FS/c7-5-3-1-2-4-6(5)8/h2,4,8H,1,3H2.
What are the key properties of 2-fluorocyclohexa-1,5-diene-1-thiol?
2-fluorocyclohexa-1,5-diene-1-thiol has a molecular weight of 130.19 g/mol, XLogP of 2.45, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluorocyclohexa-1,5-diene-1-thiol is sourced from PubChem (CID 143686686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).