2,6-difluorocyclohexa-1,5-diene-1-thiol;2-methylpropane;prop-1-ene

C13H22F2S — CID 143945187

IUPAC2,6-difluorocyclohexa-1,5-diene-1-thiol;2-methylpropane;prop-1-ene
SMILESC=CC.CC(C)C.FC1=CCCC(F)=C1S
InChIInChI=1S/C6H6F2S.C4H10.C3H6/c7-4-2-1-3-5(8)6(4)9;1-4(2)3;1-3-2/h2,9H,1,3H2;4H,1-3H3;3H,1H2,2H3
InChIKeyLHBWMOMPYBHJTG-UHFFFAOYSA-N
MW248.38 g/mol
LogP5.60
Rot. Bonds

About 2,6-difluorocyclohexa-1,5-diene-1-thiol;2-methylpropane;prop-1-ene

2,6-difluorocyclohexa-1,5-diene-1-thiol;2-methylpropane;prop-1-ene (PubChem CID 143945187) has the molecular formula C13H22F2S and a molecular weight of 248.38 g/mol. Its IUPAC name is 2,6-difluorocyclohexa-1,5-diene-1-thiol;2-methylpropane;prop-1-ene.

Molecular Properties

Compound Name2,6-difluorocyclohexa-1,5-diene-1-thiol;2-methylpropane;prop-1-ene
PubChem CID143945187
Molecular FormulaC13H22F2S
Molecular Weight248.38 g/mol
Exact Mass248.14
IUPAC Name2,6-difluorocyclohexa-1,5-diene-1-thiol;2-methylpropane;prop-1-ene
SMILESC=CC.CC(C)C.FC1=CCCC(F)=C1S
InChIInChI=1S/C6H6F2S.C4H10.C3H6/c7-4-2-1-3-5(8)6(4)9;1-4(2)3;1-3-2/h2,9H,1,3H2;4H,1-3H3;3H,1H2,2H3
InChIKeyLHBWMOMPYBHJTG-UHFFFAOYSA-N
XLogP5.60
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.38
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluorocyclohexa-1,5-diene-1-thiol;2-methylpropane;prop-1-ene?
The IUPAC name of 2,6-difluorocyclohexa-1,5-diene-1-thiol;2-methylpropane;prop-1-ene (CID 143945187) is 2,6-difluorocyclohexa-1,5-diene-1-thiol;2-methylpropane;prop-1-ene.
What is the SMILES notation for 2,6-difluorocyclohexa-1,5-diene-1-thiol;2-methylpropane;prop-1-ene?
The canonical SMILES for 2,6-difluorocyclohexa-1,5-diene-1-thiol;2-methylpropane;prop-1-ene is C=CC.CC(C)C.FC1=CCCC(F)=C1S.
What is the InChIKey of 2,6-difluorocyclohexa-1,5-diene-1-thiol;2-methylpropane;prop-1-ene?
The InChIKey is LHBWMOMPYBHJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2S.C4H10.C3H6/c7-4-2-1-3-5(8)6(4)9;1-4(2)3;1-3-2/h2,9H,1,3H2;4H,1-3H3;3H,1H2,2H3.
What are the key properties of 2,6-difluorocyclohexa-1,5-diene-1-thiol;2-methylpropane;prop-1-ene?
2,6-difluorocyclohexa-1,5-diene-1-thiol;2-methylpropane;prop-1-ene has a molecular weight of 248.38 g/mol, XLogP of 5.60, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluorocyclohexa-1,5-diene-1-thiol;2-methylpropane;prop-1-ene is sourced from PubChem (CID 143945187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).