(4-formyl-4-methyl-2-phenylsulfanylcyclohexen-1-yl) acetate

C16H18O3S — CID 134980825

IUPAC(4-formyl-4-methyl-2-phenylsulfanylcyclohexen-1-yl) acetate
SMILESCC(=O)OC1=C(Sc2ccccc2)CC(C)(C=O)CC1
InChIInChI=1S/C16H18O3S/c1-12(18)19-14-8-9-16(2,11-17)10-15(14)20-13-6-4-3-5-7-13/h3-7,11H,8-10H2,1-2H3
InChIKeyMGWHBYNIIJOYBD-UHFFFAOYSA-N
MW290.38 g/mol
LogP3.94
Rot. Bonds4

About (4-formyl-4-methyl-2-phenylsulfanylcyclohexen-1-yl) acetate

(4-formyl-4-methyl-2-phenylsulfanylcyclohexen-1-yl) acetate (PubChem CID 134980825) has the molecular formula C16H18O3S and a molecular weight of 290.38 g/mol. Its IUPAC name is (4-formyl-4-methyl-2-phenylsulfanylcyclohexen-1-yl) acetate.

Molecular Properties

Compound Name(4-formyl-4-methyl-2-phenylsulfanylcyclohexen-1-yl) acetate
PubChem CID134980825
Molecular FormulaC16H18O3S
Molecular Weight290.38 g/mol
Exact Mass290.10
IUPAC Name(4-formyl-4-methyl-2-phenylsulfanylcyclohexen-1-yl) acetate
SMILESCC(=O)OC1=C(Sc2ccccc2)CC(C)(C=O)CC1
InChIInChI=1S/C16H18O3S/c1-12(18)19-14-8-9-16(2,11-17)10-15(14)20-13-6-4-3-5-7-13/h3-7,11H,8-10H2,1-2H3
InChIKeyMGWHBYNIIJOYBD-UHFFFAOYSA-N
XLogP3.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-formyl-4-methyl-2-phenylsulfanylcyclohexen-1-yl) acetate?
The IUPAC name of (4-formyl-4-methyl-2-phenylsulfanylcyclohexen-1-yl) acetate (CID 134980825) is (4-formyl-4-methyl-2-phenylsulfanylcyclohexen-1-yl) acetate.
What is the SMILES notation for (4-formyl-4-methyl-2-phenylsulfanylcyclohexen-1-yl) acetate?
The canonical SMILES for (4-formyl-4-methyl-2-phenylsulfanylcyclohexen-1-yl) acetate is CC(=O)OC1=C(Sc2ccccc2)CC(C)(C=O)CC1.
What is the InChIKey of (4-formyl-4-methyl-2-phenylsulfanylcyclohexen-1-yl) acetate?
The InChIKey is MGWHBYNIIJOYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3S/c1-12(18)19-14-8-9-16(2,11-17)10-15(14)20-13-6-4-3-5-7-13/h3-7,11H,8-10H2,1-2H3.
What are the key properties of (4-formyl-4-methyl-2-phenylsulfanylcyclohexen-1-yl) acetate?
(4-formyl-4-methyl-2-phenylsulfanylcyclohexen-1-yl) acetate has a molecular weight of 290.38 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formyl-4-methyl-2-phenylsulfanylcyclohexen-1-yl) acetate is sourced from PubChem (CID 134980825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).