1-phenylethenoxysulfanyl cyclohexa-1,5-diene-1-carboxylate

C15H14O3S — CID 167309998

IUPAC1-phenylethenoxysulfanyl cyclohexa-1,5-diene-1-carboxylate
SMILESC=C(OSOC(=O)C1=CCCC=C1)c1ccccc1
InChIInChI=1S/C15H14O3S/c1-12(13-8-4-2-5-9-13)17-19-18-15(16)14-10-6-3-7-11-14/h2,4-6,8-11H,1,3,7H2
InChIKeyCBEZGJNVHKCFIQ-UHFFFAOYSA-N
MW274.34 g/mol
LogP4.06
Rot. Bonds5

About 1-phenylethenoxysulfanyl cyclohexa-1,5-diene-1-carboxylate

1-phenylethenoxysulfanyl cyclohexa-1,5-diene-1-carboxylate (PubChem CID 167309998) has the molecular formula C15H14O3S and a molecular weight of 274.34 g/mol. Its IUPAC name is 1-phenylethenoxysulfanyl cyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Name1-phenylethenoxysulfanyl cyclohexa-1,5-diene-1-carboxylate
PubChem CID167309998
Molecular FormulaC15H14O3S
Molecular Weight274.34 g/mol
Exact Mass274.07
IUPAC Name1-phenylethenoxysulfanyl cyclohexa-1,5-diene-1-carboxylate
SMILESC=C(OSOC(=O)C1=CCCC=C1)c1ccccc1
InChIInChI=1S/C15H14O3S/c1-12(13-8-4-2-5-9-13)17-19-18-15(16)14-10-6-3-7-11-14/h2,4-6,8-11H,1,3,7H2
InChIKeyCBEZGJNVHKCFIQ-UHFFFAOYSA-N
XLogP4.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexa-1,5-dien-1-yl-N-methyl-1-phenylmethanimine
CID 142890408
(1Z)-1-cyclohexa-1,5-dien-1-yl-3-phenylbuta-1,3-dien-1-amine
CID 144995252
(3-benzoyl-5-methylphenyl)-cyclohexa-1,5-dien-1-ylmethanone
CID 144619671
[4-(2-hydroxybenzoyl)phenyl] cyclohexa-1,5-diene-1-carboxylate
CID 89324532
2-[cyclohexa-1,5-dien-1-yl(phenyl)methylidene]propanedinitrile
CID 143467248
anthracen-2-yl(cyclohexa-1,5-dien-1-yl)methanone
CID 126606855
1-[(E)-2-cyclohexa-1,5-dien-1-yl-2-phenylethenyl]-4-[4-(2,2-diphenylethenyl)phenyl]benzene
CID 140884240
2-(3,3,3-trifluoroprop-1-en-2-yl)cyclohexa-1,3-diene
CID 150188224
3-[1-[4-(2-cyclohexa-1,5-dien-1-ylprop-2-enyl)anilino]ethenyl]-N-[4-(2-cyclohexa-1,5-dien-1-ylprop-2-enyl)phenyl]-5-[1-[4-(2-phenylprop-2-enyl)anilino]ethenyl]benzamide
CID 145193521
N'-(C-cyclohexa-1,5-dien-1-yl-N-methylcarbonimidoyl)benzenecarboximidamide
CID 145365910
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
2-[3-(cyclohexa-1,5-diene-1-carbonyl)phenyl]butanoic acid
CID 155066506

Frequently Asked Questions

What is the IUPAC name of 1-phenylethenoxysulfanyl cyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of 1-phenylethenoxysulfanyl cyclohexa-1,5-diene-1-carboxylate (CID 167309998) is 1-phenylethenoxysulfanyl cyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for 1-phenylethenoxysulfanyl cyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for 1-phenylethenoxysulfanyl cyclohexa-1,5-diene-1-carboxylate is C=C(OSOC(=O)C1=CCCC=C1)c1ccccc1.
What is the InChIKey of 1-phenylethenoxysulfanyl cyclohexa-1,5-diene-1-carboxylate?
The InChIKey is CBEZGJNVHKCFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3S/c1-12(13-8-4-2-5-9-13)17-19-18-15(16)14-10-6-3-7-11-14/h2,4-6,8-11H,1,3,7H2.
What are the key properties of 1-phenylethenoxysulfanyl cyclohexa-1,5-diene-1-carboxylate?
1-phenylethenoxysulfanyl cyclohexa-1,5-diene-1-carboxylate has a molecular weight of 274.34 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethenoxysulfanyl cyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 167309998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).