2-cyclohexa-2,5-dien-1-ylidene-1,4-benzoxathiin-3-one

C14H10O2S — CID 23534334

IUPAC2-cyclohexa-2,5-dien-1-ylidene-1,4-benzoxathiin-3-one
SMILESO=C1Sc2ccccc2OC1=C1C=CCC=C1
InChIInChI=1S/C14H10O2S/c15-14-13(10-6-2-1-3-7-10)16-11-8-4-5-9-12(11)17-14/h2-9H,1H2
InChIKeySRKZSBGGFBORRS-UHFFFAOYSA-N
MW242.30 g/mol
LogP3.47
Rot. Bonds

About 2-cyclohexa-2,5-dien-1-ylidene-1,4-benzoxathiin-3-one

2-cyclohexa-2,5-dien-1-ylidene-1,4-benzoxathiin-3-one (PubChem CID 23534334) has the molecular formula C14H10O2S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-cyclohexa-2,5-dien-1-ylidene-1,4-benzoxathiin-3-one.

Molecular Properties

Compound Name2-cyclohexa-2,5-dien-1-ylidene-1,4-benzoxathiin-3-one
PubChem CID23534334
Molecular FormulaC14H10O2S
Molecular Weight242.30 g/mol
Exact Mass242.04
IUPAC Name2-cyclohexa-2,5-dien-1-ylidene-1,4-benzoxathiin-3-one
SMILESO=C1Sc2ccccc2OC1=C1C=CCC=C1
InChIInChI=1S/C14H10O2S/c15-14-13(10-6-2-1-3-7-10)16-11-8-4-5-9-12(11)17-14/h2-9H,1H2
InChIKeySRKZSBGGFBORRS-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-2,5-dien-1-ylidene-1,4-benzoxathiin-3-one?
The IUPAC name of 2-cyclohexa-2,5-dien-1-ylidene-1,4-benzoxathiin-3-one (CID 23534334) is 2-cyclohexa-2,5-dien-1-ylidene-1,4-benzoxathiin-3-one.
What is the SMILES notation for 2-cyclohexa-2,5-dien-1-ylidene-1,4-benzoxathiin-3-one?
The canonical SMILES for 2-cyclohexa-2,5-dien-1-ylidene-1,4-benzoxathiin-3-one is O=C1Sc2ccccc2OC1=C1C=CCC=C1.
What is the InChIKey of 2-cyclohexa-2,5-dien-1-ylidene-1,4-benzoxathiin-3-one?
The InChIKey is SRKZSBGGFBORRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O2S/c15-14-13(10-6-2-1-3-7-10)16-11-8-4-5-9-12(11)17-14/h2-9H,1H2.
What are the key properties of 2-cyclohexa-2,5-dien-1-ylidene-1,4-benzoxathiin-3-one?
2-cyclohexa-2,5-dien-1-ylidene-1,4-benzoxathiin-3-one has a molecular weight of 242.30 g/mol, XLogP of 3.47, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-2,5-dien-1-ylidene-1,4-benzoxathiin-3-one is sourced from PubChem (CID 23534334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).