(3Z)-1,1-difluoro-4-hydroxy-6-thiophen-2-ylhexa-3,5-dien-2-one

C10H8F2O2S — CID 110209119

IUPAC(3Z)-1,1-difluoro-4-hydroxy-6-thiophen-2-ylhexa-3,5-dien-2-one
SMILESO=C(/C=C(\O)C=Cc1cccs1)C(F)F
InChIInChI=1S/C10H8F2O2S/c11-10(12)9(14)6-7(13)3-4-8-2-1-5-15-8/h1-6,10,13H/b4-3?,7-6-
InChIKeyZZQWKFWGAFCNAJ-JZATWXMZSA-N
MW230.24 g/mol
LogP3.04
Rot. Bonds4

About (3Z)-1,1-difluoro-4-hydroxy-6-thiophen-2-ylhexa-3,5-dien-2-one

(3Z)-1,1-difluoro-4-hydroxy-6-thiophen-2-ylhexa-3,5-dien-2-one (PubChem CID 110209119) has the molecular formula C10H8F2O2S and a molecular weight of 230.24 g/mol. Its IUPAC name is (3Z)-1,1-difluoro-4-hydroxy-6-thiophen-2-ylhexa-3,5-dien-2-one.

Molecular Properties

Compound Name(3Z)-1,1-difluoro-4-hydroxy-6-thiophen-2-ylhexa-3,5-dien-2-one
PubChem CID110209119
Molecular FormulaC10H8F2O2S
Molecular Weight230.24 g/mol
Exact Mass230.02
IUPAC Name(3Z)-1,1-difluoro-4-hydroxy-6-thiophen-2-ylhexa-3,5-dien-2-one
SMILESO=C(/C=C(\O)C=Cc1cccs1)C(F)F
InChIInChI=1S/C10H8F2O2S/c11-10(12)9(14)6-7(13)3-4-8-2-1-5-15-8/h1-6,10,13H/b4-3?,7-6-
InChIKeyZZQWKFWGAFCNAJ-JZATWXMZSA-N
XLogP3.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1,1-difluoro-4-hydroxy-6-thiophen-2-ylhexa-3,5-dien-2-one?
The IUPAC name of (3Z)-1,1-difluoro-4-hydroxy-6-thiophen-2-ylhexa-3,5-dien-2-one (CID 110209119) is (3Z)-1,1-difluoro-4-hydroxy-6-thiophen-2-ylhexa-3,5-dien-2-one.
What is the SMILES notation for (3Z)-1,1-difluoro-4-hydroxy-6-thiophen-2-ylhexa-3,5-dien-2-one?
The canonical SMILES for (3Z)-1,1-difluoro-4-hydroxy-6-thiophen-2-ylhexa-3,5-dien-2-one is O=C(/C=C(\O)C=Cc1cccs1)C(F)F.
What is the InChIKey of (3Z)-1,1-difluoro-4-hydroxy-6-thiophen-2-ylhexa-3,5-dien-2-one?
The InChIKey is ZZQWKFWGAFCNAJ-JZATWXMZSA-N. The full InChI is InChI=1S/C10H8F2O2S/c11-10(12)9(14)6-7(13)3-4-8-2-1-5-15-8/h1-6,10,13H/b4-3?,7-6-.
What are the key properties of (3Z)-1,1-difluoro-4-hydroxy-6-thiophen-2-ylhexa-3,5-dien-2-one?
(3Z)-1,1-difluoro-4-hydroxy-6-thiophen-2-ylhexa-3,5-dien-2-one has a molecular weight of 230.24 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1,1-difluoro-4-hydroxy-6-thiophen-2-ylhexa-3,5-dien-2-one is sourced from PubChem (CID 110209119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).