1-[(6Z)-4-fluoro-6-(3H-thiophen-2-ylidene)cyclohexa-2,4-dien-1-yl]ethanone

C12H11FOS — CID 70081289

IUPAC1-[(6Z)-4-fluoro-6-(3H-thiophen-2-ylidene)cyclohexa-2,4-dien-1-yl]ethanone
SMILESCC(=O)C1C=CC(F)=C/C1=C1/CC=CS1
InChIInChI=1S/C12H11FOS/c1-8(14)10-5-4-9(13)7-11(10)12-3-2-6-15-12/h2,4-7,10H,3H2,1H3/b12-11+
InChIKeyCNHKXXSYYHACQQ-VAWYXSNFSA-N
MW222.28 g/mol
LogP3.52
Rot. Bonds1

About 1-[(6Z)-4-fluoro-6-(3H-thiophen-2-ylidene)cyclohexa-2,4-dien-1-yl]ethanone

1-[(6Z)-4-fluoro-6-(3H-thiophen-2-ylidene)cyclohexa-2,4-dien-1-yl]ethanone (PubChem CID 70081289) has the molecular formula C12H11FOS and a molecular weight of 222.28 g/mol. Its IUPAC name is 1-[(6Z)-4-fluoro-6-(3H-thiophen-2-ylidene)cyclohexa-2,4-dien-1-yl]ethanone.

Molecular Properties

Compound Name1-[(6Z)-4-fluoro-6-(3H-thiophen-2-ylidene)cyclohexa-2,4-dien-1-yl]ethanone
PubChem CID70081289
Molecular FormulaC12H11FOS
Molecular Weight222.28 g/mol
Exact Mass222.05
IUPAC Name1-[(6Z)-4-fluoro-6-(3H-thiophen-2-ylidene)cyclohexa-2,4-dien-1-yl]ethanone
SMILESCC(=O)C1C=CC(F)=C/C1=C1/CC=CS1
InChIInChI=1S/C12H11FOS/c1-8(14)10-5-4-9(13)7-11(10)12-3-2-6-15-12/h2,4-7,10H,3H2,1H3/b12-11+
InChIKeyCNHKXXSYYHACQQ-VAWYXSNFSA-N
XLogP3.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(6Z)-4-fluoro-6-(3H-thiophen-2-ylidene)cyclohexa-2,4-dien-1-yl]ethanone?
The IUPAC name of 1-[(6Z)-4-fluoro-6-(3H-thiophen-2-ylidene)cyclohexa-2,4-dien-1-yl]ethanone (CID 70081289) is 1-[(6Z)-4-fluoro-6-(3H-thiophen-2-ylidene)cyclohexa-2,4-dien-1-yl]ethanone.
What is the SMILES notation for 1-[(6Z)-4-fluoro-6-(3H-thiophen-2-ylidene)cyclohexa-2,4-dien-1-yl]ethanone?
The canonical SMILES for 1-[(6Z)-4-fluoro-6-(3H-thiophen-2-ylidene)cyclohexa-2,4-dien-1-yl]ethanone is CC(=O)C1C=CC(F)=C/C1=C1/CC=CS1.
What is the InChIKey of 1-[(6Z)-4-fluoro-6-(3H-thiophen-2-ylidene)cyclohexa-2,4-dien-1-yl]ethanone?
The InChIKey is CNHKXXSYYHACQQ-VAWYXSNFSA-N. The full InChI is InChI=1S/C12H11FOS/c1-8(14)10-5-4-9(13)7-11(10)12-3-2-6-15-12/h2,4-7,10H,3H2,1H3/b12-11+.
What are the key properties of 1-[(6Z)-4-fluoro-6-(3H-thiophen-2-ylidene)cyclohexa-2,4-dien-1-yl]ethanone?
1-[(6Z)-4-fluoro-6-(3H-thiophen-2-ylidene)cyclohexa-2,4-dien-1-yl]ethanone has a molecular weight of 222.28 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6Z)-4-fluoro-6-(3H-thiophen-2-ylidene)cyclohexa-2,4-dien-1-yl]ethanone is sourced from PubChem (CID 70081289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).