(4-cyclohexa-1,5-dien-1-yloxycyclohexa-1,3-dien-1-yl)oxy thiohypofluorite

C12H13FO2S — CID 178117029

IUPAC(4-cyclohexa-1,5-dien-1-yloxycyclohexa-1,3-dien-1-yl)oxy thiohypofluorite
SMILESFSOC1=CC=C(OC2=CCCC=C2)CC1
InChIInChI=1S/C12H13FO2S/c13-16-15-12-8-6-11(7-9-12)14-10-4-2-1-3-5-10/h2,4-6,8H,1,3,7,9H2
InChIKeyFCTJVEIMUYLPKX-UHFFFAOYSA-N
MW240.30 g/mol
LogP4.35
Rot. Bonds4

About (4-cyclohexa-1,5-dien-1-yloxycyclohexa-1,3-dien-1-yl)oxy thiohypofluorite

(4-cyclohexa-1,5-dien-1-yloxycyclohexa-1,3-dien-1-yl)oxy thiohypofluorite (PubChem CID 178117029) has the molecular formula C12H13FO2S and a molecular weight of 240.30 g/mol. Its IUPAC name is (4-cyclohexa-1,5-dien-1-yloxycyclohexa-1,3-dien-1-yl)oxy thiohypofluorite.

Molecular Properties

Compound Name(4-cyclohexa-1,5-dien-1-yloxycyclohexa-1,3-dien-1-yl)oxy thiohypofluorite
PubChem CID178117029
Molecular FormulaC12H13FO2S
Molecular Weight240.30 g/mol
Exact Mass240.06
IUPAC Name(4-cyclohexa-1,5-dien-1-yloxycyclohexa-1,3-dien-1-yl)oxy thiohypofluorite
SMILESFSOC1=CC=C(OC2=CCCC=C2)CC1
InChIInChI=1S/C12H13FO2S/c13-16-15-12-8-6-11(7-9-12)14-10-4-2-1-3-5-10/h2,4-6,8H,1,3,7,9H2
InChIKeyFCTJVEIMUYLPKX-UHFFFAOYSA-N
XLogP4.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 21076533
2-heptoxycyclohexa-1,3-diene
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1-cyclohexa-1,5-dien-1-yloxy-3-propan-2-ylbenzene
CID 147337600
2-[methoxy(oxido)amino]oxycyclohexa-1,3-diene
CID 163469111
cyclohexa-1,5-dien-1-yloxycycloheptane;ethane
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5-cyclohexa-1,5-dien-1-yloxypyridine-2-carbaldehyde
CID 143451318
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CID 58067639

Frequently Asked Questions

What is the IUPAC name of (4-cyclohexa-1,5-dien-1-yloxycyclohexa-1,3-dien-1-yl)oxy thiohypofluorite?
The IUPAC name of (4-cyclohexa-1,5-dien-1-yloxycyclohexa-1,3-dien-1-yl)oxy thiohypofluorite (CID 178117029) is (4-cyclohexa-1,5-dien-1-yloxycyclohexa-1,3-dien-1-yl)oxy thiohypofluorite.
What is the SMILES notation for (4-cyclohexa-1,5-dien-1-yloxycyclohexa-1,3-dien-1-yl)oxy thiohypofluorite?
The canonical SMILES for (4-cyclohexa-1,5-dien-1-yloxycyclohexa-1,3-dien-1-yl)oxy thiohypofluorite is FSOC1=CC=C(OC2=CCCC=C2)CC1.
What is the InChIKey of (4-cyclohexa-1,5-dien-1-yloxycyclohexa-1,3-dien-1-yl)oxy thiohypofluorite?
The InChIKey is FCTJVEIMUYLPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO2S/c13-16-15-12-8-6-11(7-9-12)14-10-4-2-1-3-5-10/h2,4-6,8H,1,3,7,9H2.
What are the key properties of (4-cyclohexa-1,5-dien-1-yloxycyclohexa-1,3-dien-1-yl)oxy thiohypofluorite?
(4-cyclohexa-1,5-dien-1-yloxycyclohexa-1,3-dien-1-yl)oxy thiohypofluorite has a molecular weight of 240.30 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexa-1,5-dien-1-yloxycyclohexa-1,3-dien-1-yl)oxy thiohypofluorite is sourced from PubChem (CID 178117029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).