1-[4-[4-(2-sulfanylpropan-2-yl)phenoxy]phenyl]ethanone

C17H18O2S — CID 143560267

IUPAC1-[4-[4-(2-sulfanylpropan-2-yl)phenoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(Oc2ccc(C(C)(C)S)cc2)cc1
InChIInChI=1S/C17H18O2S/c1-12(18)13-4-8-15(9-5-13)19-16-10-6-14(7-11-16)17(2,3)20/h4-11,20H,1-3H3
InChIKeyIFCKPDLKPMGZKR-UHFFFAOYSA-N
MW286.40 g/mol
LogP4.85
Rot. Bonds4

About 1-[4-[4-(2-sulfanylpropan-2-yl)phenoxy]phenyl]ethanone

1-[4-[4-(2-sulfanylpropan-2-yl)phenoxy]phenyl]ethanone (PubChem CID 143560267) has the molecular formula C17H18O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is 1-[4-[4-(2-sulfanylpropan-2-yl)phenoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(2-sulfanylpropan-2-yl)phenoxy]phenyl]ethanone
PubChem CID143560267
Molecular FormulaC17H18O2S
Molecular Weight286.40 g/mol
Exact Mass286.10
IUPAC Name1-[4-[4-(2-sulfanylpropan-2-yl)phenoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(Oc2ccc(C(C)(C)S)cc2)cc1
InChIInChI=1S/C17H18O2S/c1-12(18)13-4-8-15(9-5-13)19-16-10-6-14(7-11-16)17(2,3)20/h4-11,20H,1-3H3
InChIKeyIFCKPDLKPMGZKR-UHFFFAOYSA-N
XLogP4.85
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-sulfanylpropan-2-yl)phenoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[4-(2-sulfanylpropan-2-yl)phenoxy]phenyl]ethanone (CID 143560267) is 1-[4-[4-(2-sulfanylpropan-2-yl)phenoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(2-sulfanylpropan-2-yl)phenoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-(2-sulfanylpropan-2-yl)phenoxy]phenyl]ethanone is CC(=O)c1ccc(Oc2ccc(C(C)(C)S)cc2)cc1.
What is the InChIKey of 1-[4-[4-(2-sulfanylpropan-2-yl)phenoxy]phenyl]ethanone?
The InChIKey is IFCKPDLKPMGZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2S/c1-12(18)13-4-8-15(9-5-13)19-16-10-6-14(7-11-16)17(2,3)20/h4-11,20H,1-3H3.
What are the key properties of 1-[4-[4-(2-sulfanylpropan-2-yl)phenoxy]phenyl]ethanone?
1-[4-[4-(2-sulfanylpropan-2-yl)phenoxy]phenyl]ethanone has a molecular weight of 286.40 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-sulfanylpropan-2-yl)phenoxy]phenyl]ethanone is sourced from PubChem (CID 143560267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).