6,6-difluorocyclohexa-2,4-diene-1-thiol

C6H6F2S — CID 151883715

IUPAC6,6-difluorocyclohexa-2,4-diene-1-thiol
SMILESFC1(F)C=CC=CC1S
InChIInChI=1S/C6H6F2S/c7-6(8)4-2-1-3-5(6)9/h1-5,9H
InChIKeySPGKSUPXYOYYBM-UHFFFAOYSA-N
MW148.18 g/mol
LogP2.05
Rot. Bonds

About 6,6-difluorocyclohexa-2,4-diene-1-thiol

6,6-difluorocyclohexa-2,4-diene-1-thiol (PubChem CID 151883715) has the molecular formula C6H6F2S and a molecular weight of 148.18 g/mol. Its IUPAC name is 6,6-difluorocyclohexa-2,4-diene-1-thiol.

Molecular Properties

Compound Name6,6-difluorocyclohexa-2,4-diene-1-thiol
PubChem CID151883715
Molecular FormulaC6H6F2S
Molecular Weight148.18 g/mol
Exact Mass148.02
IUPAC Name6,6-difluorocyclohexa-2,4-diene-1-thiol
SMILESFC1(F)C=CC=CC1S
InChIInChI=1S/C6H6F2S/c7-6(8)4-2-1-3-5(6)9/h1-5,9H
InChIKeySPGKSUPXYOYYBM-UHFFFAOYSA-N
XLogP2.05
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.18
LogP ≤ 52.05
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

5,5,6-trifluorocyclohexa-1,3-diene
CID 22125476
6-bromo-5,5-difluorocyclohexa-1,3-diene
CID 154291804
6,6-difluorocyclohexa-2,4-diene-1-carboxamide
CID 150573434
magnesium;tris(6,6-difluorocyclohexa-2,4-dien-1-yl)-oxidosilane;bromide
CID 153323741
2-[(1S)-6,6-difluorocyclohexa-2,4-dien-1-yl]ethanol
CID 141411641
2-chloro-1-[(1R)-6,6-difluorocyclohexa-2,4-dien-1-yl]ethanone
CID 97303738
methyl 6,6-difluorocyclohexa-2,4-diene-1-carboxylate
CID 150388160
6-amino-6-fluorocyclohexa-2,4-dien-1-ol
CID 69333479
5,5,6,6-tetrafluorocyclohexa-1,3-diene
CID 12676459
6-ethyl-5-fluoro-5-methylcyclohexa-1,3-diene
CID 139457511
6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbonitrile
CID 66766829
6-fluoro-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde
CID 118142391

Frequently Asked Questions

What is the IUPAC name of 6,6-difluorocyclohexa-2,4-diene-1-thiol?
The IUPAC name of 6,6-difluorocyclohexa-2,4-diene-1-thiol (CID 151883715) is 6,6-difluorocyclohexa-2,4-diene-1-thiol.
What is the SMILES notation for 6,6-difluorocyclohexa-2,4-diene-1-thiol?
The canonical SMILES for 6,6-difluorocyclohexa-2,4-diene-1-thiol is FC1(F)C=CC=CC1S.
What is the InChIKey of 6,6-difluorocyclohexa-2,4-diene-1-thiol?
The InChIKey is SPGKSUPXYOYYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2S/c7-6(8)4-2-1-3-5(6)9/h1-5,9H.
What are the key properties of 6,6-difluorocyclohexa-2,4-diene-1-thiol?
6,6-difluorocyclohexa-2,4-diene-1-thiol has a molecular weight of 148.18 g/mol, XLogP of 2.05, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluorocyclohexa-2,4-diene-1-thiol is sourced from PubChem (CID 151883715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).