3-(3-methoxy-1-phenylsulfanylprop-2-enyl)cyclohexan-1-one

C16H20O2S — CID 67864531

IUPAC3-(3-methoxy-1-phenylsulfanylprop-2-enyl)cyclohexan-1-one
SMILESCOC=CC(Sc1ccccc1)C1CCCC(=O)C1
InChIInChI=1S/C16H20O2S/c1-18-11-10-16(13-6-5-7-14(17)12-13)19-15-8-3-2-4-9-15/h2-4,8-11,13,16H,5-7,12H2,1H3
InChIKeyYVBAOQBODDKDSD-UHFFFAOYSA-N
MW276.40 g/mol
LogP4.07
Rot. Bonds5

About 3-(3-methoxy-1-phenylsulfanylprop-2-enyl)cyclohexan-1-one

3-(3-methoxy-1-phenylsulfanylprop-2-enyl)cyclohexan-1-one (PubChem CID 67864531) has the molecular formula C16H20O2S and a molecular weight of 276.40 g/mol. Its IUPAC name is 3-(3-methoxy-1-phenylsulfanylprop-2-enyl)cyclohexan-1-one.

Molecular Properties

Compound Name3-(3-methoxy-1-phenylsulfanylprop-2-enyl)cyclohexan-1-one
PubChem CID67864531
Molecular FormulaC16H20O2S
Molecular Weight276.40 g/mol
Exact Mass276.12
IUPAC Name3-(3-methoxy-1-phenylsulfanylprop-2-enyl)cyclohexan-1-one
SMILESCOC=CC(Sc1ccccc1)C1CCCC(=O)C1
InChIInChI=1S/C16H20O2S/c1-18-11-10-16(13-6-5-7-14(17)12-13)19-15-8-3-2-4-9-15/h2-4,8-11,13,16H,5-7,12H2,1H3
InChIKeyYVBAOQBODDKDSD-UHFFFAOYSA-N
XLogP4.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-1-phenylsulfanylprop-2-enyl)cyclohexan-1-one?
The IUPAC name of 3-(3-methoxy-1-phenylsulfanylprop-2-enyl)cyclohexan-1-one (CID 67864531) is 3-(3-methoxy-1-phenylsulfanylprop-2-enyl)cyclohexan-1-one.
What is the SMILES notation for 3-(3-methoxy-1-phenylsulfanylprop-2-enyl)cyclohexan-1-one?
The canonical SMILES for 3-(3-methoxy-1-phenylsulfanylprop-2-enyl)cyclohexan-1-one is COC=CC(Sc1ccccc1)C1CCCC(=O)C1.
What is the InChIKey of 3-(3-methoxy-1-phenylsulfanylprop-2-enyl)cyclohexan-1-one?
The InChIKey is YVBAOQBODDKDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2S/c1-18-11-10-16(13-6-5-7-14(17)12-13)19-15-8-3-2-4-9-15/h2-4,8-11,13,16H,5-7,12H2,1H3.
What are the key properties of 3-(3-methoxy-1-phenylsulfanylprop-2-enyl)cyclohexan-1-one?
3-(3-methoxy-1-phenylsulfanylprop-2-enyl)cyclohexan-1-one has a molecular weight of 276.40 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-1-phenylsulfanylprop-2-enyl)cyclohexan-1-one is sourced from PubChem (CID 67864531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).